3-Chloro-2-methylbenzoic acid - ≥98% , CAS No.7499-08-3

CAS: 7499-08-3 Cat. No.: C123494 Molecular Weight: 170.59 Beilstein Registry Number: 9(4)1705 EC Number: 626-731-0

GRADE & PURITY ≥98%

Synonyms

Galirubine | 2-methyl-3-chlorobenzoic acid | 2-methyl-3-chloro-benzoic acid | Silver orthophosphate (Ag3PO4) | AKOS005258513 | AE-562/40230280 | J-512199 | HXGHMCLCSPQMOR-UHFFFAOYSA-N | FT-0636511 | 3-Chloro-2-methylbenzoicacid | Benzoic acid, 3-chloro-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Galirubine | 2-methyl-3-chlorobenzoic acid | 2-methyl-3-chloro-benzoic acid | Silver orthophosphate (Ag3PO4) | AKOS005258513 | AE-562/40230280 | J-512199 | HXGHMCLCSPQMOR-UHFFFAOYSA-N | FT-0636511 | 3-Chloro-2-methylbenzoicacid | Benzoic acid, 3-chloro-2-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186031
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186031
• Canonical Smiles: CC1=C(C=CC=C1Cl)C(=O)O
• IUPAC Name: 3-chloro-2-methylbenzoic acid
• InChIKey: HXGHMCLCSPQMOR-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=C(C=CC=C1Cl)C(=O)O
• WGK Germany: 3
• RTECS: XU1645000
• Molecular Weight: 170.59
• Beilstein: 9(4)1705
• Reaxy-Rn: 1072826
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072826&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Toluenes Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl 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
• Description: 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: Not available

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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 163-166°C
• Molecular Weight: 170.590 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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