Benzoic acid - Standard for GC, ≥99.9%(GC) , CAS No.65-85-0

CAS: 65-85-0 Cat. No.: B116254 Formula: C₇H₆O₂ Molecular Weight: 122.12 Beilstein Registry Number: 636131 EC Number: 200-618-2

GRADE & PURITY Standard for GC, ≥99.9%(GC)

Synonyms

Eyelids Wipes | Benzoic acid (USP:JAN) | Benzoic acid [USP:JAN] | NSC7918 | Benzenecarboxylate | Benzoic Acid 2000 microg/mL in Dichloromethane | FEMA No. 2131 | NSC 149 | Acid, Benzoic | AI3-03710 | Benzoicum Ac | CARBOXYLBENZENE | BENZOIC ACID [USP-RS]

Storage

Room temperature

Shipped In

Normal

Overview

Benzoic acid is an organic aromatic monocarboxylic acid. It occurs as colorless leaflets or needles. It reacts with hydrogenating agents to form hexahydrobenzoic acid. It decomposes in the presence of lime or alkali (by heating) to form benzene and carbon dioxide. It can be synthesized by the air oxidation of toluene catalyzed by cobalt or manganese.

Application

Benzoic acid can be used as a standard for quantitative and calorimetric studies. It can be used as an intermediate in the synthesis of the following products:
Paints, pigments, coatings, wetting agents, aromatic compounds, benzoyl chloride, benzyl trichloride

Specifications

Synonyms

Eyelids Wipes | Benzoic acid (USP:JAN) | Benzoic acid [USP:JAN] | NSC7918 | Benzenecarboxylate | Benzoic Acid 2000 microg/mL in Dichloromethane | FEMA No. 2131 | NSC 149 | Acid, Benzoic | AI3-03710 | Benzoicum Ac | CARBOXYLBENZENE | BENZOIC ACID [USP-RS]

Specifications & Purity

Standard for GC, ≥99.9%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.9%(GC)

Names and Identifiers

Pubchem Sid

508816424

Canonical Smiles

C1=CC=C(C=C1)C(=O)O

IUPAC Name

benzoic acid

InChIKey

WPYMKLBDIGXBTP-UHFFFAOYSA-N

INCHI

1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Isomeric SMILES

C1=CC=C(C=C1)C(=O)O

WGK Germany

1

RTECS

DG0875000

UN Number

UN 1268

Packing Group

I

Molecular Weight

122.12

Beilstein

636131

Reaxy-Rn

636131

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636131&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: benzoic acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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F2 Tclin Thrombin (11687 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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SLC18A2 Tclin Synaptic vesicular amine transporter (118 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Staphylococcus aureus (210822 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Mycobacterium tuberculosis variant bovis (1746 Activities)

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Caenorhabditis elegans (1055 Activities)

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Meloidogyne incognita (862 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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C6 (2371 Activities)

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BV-2 (3710 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Radish (446 Activities)

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norA Quinolone resistance protein norA (2171 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Slc22a20 Solute carrier family 22 member 20 (86 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

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Curvularia lunata (722 Activities)

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Lasiodiplodia theobromae (193 Activities)

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Phellinus tremulae (4 Activities)

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Colon (26 Activities)

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Cat Catalase (15 Activities)

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bla OXA-48 (65 Activities)

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Heterodera zeae (651 Activities)

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Diplodia seriata (145 Activities)

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Botryosphaeria dothidea (71 Activities)

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Neofusicoccum ribis (37 Activities)

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Lolium rigidum (323 Activities)

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Glra2 Glycine receptor (1745 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.504
• Boil Point(°C): 249°C
• Melt Point(°C): 121-125℃
• Molecular Weight: 122.120 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 122.037 Da
• Monoisotopic Mass: 122.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1