2-Chloro-4-[3-(cyclopropylaminocarbonyl)phenyl]benzoic acid - ≥97% , CAS No.1261984-00-2

CAS: 1261984-00-2 Cat. No.: C1049592 Molecular Weight: 315.700

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC1NC(=O)C2=CC=CC(=C2)C3=CC(=C(C=C3)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-[3-(cyclopropylcarbamoyl)phenyl]benzoic acid
• InChIKey: SYJLBFOGPLSIKI-UHFFFAOYSA-N
• INCHI: 1S/C17H14ClNO3/c18-15-9-11(4-7-14(15)17(21)22)10-2-1-3-12(8-10)16(20)19-13-5-6-13/h1-4,7-9,13H,5-6H2,(H,19,20)(H,21,22)
• Molecular Weight: 315.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzamides Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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

• Molecular Weight: 315.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 315.066 Da
• Monoisotopic Mass: 315.066 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• 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