p-Chlorobenzoic acid(4-CBA) - analytical standard, ≥99.8% , CAS No.74-11-3

CAS: 74-11-3 Cat. No.: C104334 Summenformel: C₇H₅ClO₂ Molekulargewicht: 156.57 Beilstein Registry Number: 907196 EG-Nummer: 200-805-9

GRADE & PURITY Analytical standard, ≥99.8%

Synonyms

S3 (4-chlorobenzoic acid) | para-Chlorobenzoic acid | Benzoic acid, 4-chloro- | 4-Chlorobenzoic acid, 99% | Tox21_400062 | 4-Chlorobenzoic acid, Vetec(TM) reagent grade, 98% | FT-0618183 | 4-Chlorobenzoic acid, analytical standard | p-Chlorbenzoic acid |

Storage

Room temperature,Desiccated

Shipped In

Normal

Übersicht

4-Chlorobenzoic acid is a degradation product of indomethacin. It is degraded by Acinetobacter sp. strain ST-1 and causes its dehalogenation to yield 4-hydroxybenzoic acid under both aerobic and anaerobic conditions.
4-Chlorobenzoic acid was used to determine the diversity of 2-, 3- and 4-chlorobenzoate degraders in two pristine soils with similar physical and chemical characteristics.

Specifications

Synonyme

S3 (4-chlorobenzoic acid) | para-Chlorobenzoic acid | Benzoic acid, 4-chloro- | 4-Chlorobenzoic acid, 99% | Tox21_400062 | 4-Chlorobenzoic acid, Vetec(TM) reagent grade, 98% | FT-0618183 | 4-Chlorobenzoic acid, analytical standard | p-Chlorbenzoic acid |

Spezifikationen & Reinheit

analytical standard, ≥99.8%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Note

Analytischer Standard

Reinheit

≥99.8%

Namen und Kennungen

Pubchem Sid

508813262

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813262

Kanonisches Lächeln

C1=CC(=CC=C1C(=O)O)Cl

IUPAC Name

4-chlorobenzoic acid

InChIKey

XRHGYUZYPHTUJZ-UHFFFAOYSA-N

INCHI

1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

Isomere SMILES

C1=CC(=CC=C1C(=O)O)Cl

WGK Deutschland

2

RTECS

DG4976010

Molekulargewicht

156.57

Beilstein

907196

Reaxy-Rn

907196

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: monochlorobenzoic acid

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water(0.08g/L).
• Empfindlichkeit: Moisture sensitive.
• Flammpunkt (°F): 460.4 °F
• Flammpunkt (°C): 238℃
• Siedepunkt (°C): 274-276°C
• Schmelzpunkt (°C): 243°C
• Molekulargewicht: 156.560 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 155.998 Da
• Monoisotopic Mass: 155.998 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 128.000
• 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