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

仕様

同義語

仕様と純度

Standard for GC, ≥99.9%(GC)

保管条件

Room temperature

入荷

Normal

等級

Standard for GC

純度

≥99.9%(GC)

名前と識別子

パブケム・シド

508816424

カノニカル・スマイル

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)

異性体SMILES

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

WGKドイツ

RTECS

DG0875000

UN番号

UN 1268

包装グループ

分子量

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=

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - 分類 Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
分類	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
説明	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
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

3 D構造

関連ターゲット（非人間）

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

Discover Target: Agtr2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mc4r Melanocortin receptor 4 (1205 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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)

Lot Number	Certificate Type	日付	商品
K2219209	Certificate of Analysis	Sep 04, 2026	B116254
I2618299	Certificate of Analysis	Sep 03, 2026	B116254
A2608283	Certificate of Analysis	Dec 17, 2025	B116254
F2530065	Certificate of Analysis	Jun 18, 2025	B116254
J2212168	Certificate of Analysis	Sep 26, 2022	B116254

感度	Moisture sensitive.
屈折率	1.504
沸点（°C）	249°C
融点（°C）	121-125℃
分子量	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 Å²
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

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

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