2-Chlorobenzoic acid - ≥98% , CAS No.118-91-2

CAS: 118-91-2 Cat. No.: C112608 Fórmula: C₇H₅ClO₂ Peso molecular: 156.57 Beilstein Registry Number: 907340 Número EC: 204-285-4

GRADE & PURITY ≥98%

Synonyms

OCBA | D77315 | DTXCID304771 | MFCD00002412 | Benzoic acid, chloro- | SCHEMBL367 | EN300-18043 | 2-Cba | 2-Chlorobenzoic acid | 2-chloro-benzoic acid | 2-Chlorobenzoic acid, analytical standard | STK301675 | F9995-1661 | MESALAZINE IMPURITY L [EP IMPURITY

Storage

Desiccated,Room temperature

Shipped In

Normal

Descripción general

2-Chlorobenzoic acid was used to study the degradation of 2-bromobenzoic acid by Pseudomonas aeruginosa.

Specifications

Sinónimos

OCBA | D77315 | DTXCID304771 | MFCD00002412 | Benzoic acid, chloro- | SCHEMBL367 | EN300-18043 | 2-Cba | 2-Chlorobenzoic acid | 2-chloro-benzoic acid | 2-Chlorobenzoic acid, analytical standard | STK301675 | F9995-1661 | MESALAZINE IMPURITY L [EP IMPURITY

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Desiccated,Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488180770

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180770

Sonrisas canónicas

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

IUPAC Name

2-chlorobenzoic acid

InChIKey

IKCLCGXPQILATA-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

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

WGK Alemania

2

RTECS

DG4976000

Peso molecular

156.57

Beilstein

907340

Reaxy-Rn

907340

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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 - 2-halobenzoic 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

Objetivos asociados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

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Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

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

Culicidae (80 Activities)

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Mus musculus (284745 Activities)

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

norA Quinolone resistance protein norA (2171 Activities)

Discover Target: norA

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in water: Practically insoluble; Very soluble in Ether,Alcohol; Soluble in Acetone,Benzene
• Punto de inflamación (°F): 343.4 °F
• Punto de inflamación (°C): 173 °C
• Punto de ebullición (°C): 285°C
• Punto de fusión (°C): 142°C
• Peso molecular: 156.560 g/mol
• XLogP3: 2.100
• 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: 136.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 118-91-2, the molecular formula is C7H5ClO2, and the molecular weight is 156.57 g/mol. InChIKey IKCLCGXPQILATA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.