3-[3-Fluoro-5-(methoxycarbonyl)phenyl]phenylacetic acid - ≥95% , CAS No.1334500-13-8

CAS: 1334500-13-8 Cat. No.: F181224 Molecular Weight: 288.3 PubChem CID: 54758896

GRADE & PURITY ≥95%

Synonyms

2-[3-(3-fluoro-5-methoxycarbonylphenyl)phenyl]acetic acid | 2-(3'-Fluoro-5'-(methoxycarbonyl)-[1,1'-biphenyl]-3-yl)aceticacid | BS-26691 | [3'-Fluoro-5'-(methoxycarbonyl)[1,1'-biphenyl]-3-yl]acetic acid | 3-[3-Fluoro-5-(methoxycarbonyl)phenyl]phenylacetic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[3-(3-fluoro-5-methoxycarbonylphenyl)phenyl]acetic acid | 2-(3'-Fluoro-5'-(methoxycarbonyl)-[1, 1'-biphenyl]-3-yl)aceticacid | BS-26691 | [3'-Fluoro-5'-(methoxycarbonyl)[1, 1'-biphenyl]-3-yl]acetic acid | 3-[3-Fluoro-5-(methoxycarbonyl)phenyl]phenylacetic

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)C2=CC=CC(=C2)CC(=O)O)F
• IUPAC Name: 2-[3-(3-fluoro-5-methoxycarbonylphenyl)phenyl]acetic acid
• InChIKey: HIOCVUACDVZVFC-UHFFFAOYSA-N
• INCHI: 1S/C16H13FO4/c1-21-16(20)13-7-12(8-14(17)9-13)11-4-2-3-10(5-11)6-15(18)19/h2-5,7-9H,6H2,1H3,(H,18,19)
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)C2=CC=CC(=C2)CC(=O)O)F
• PubChem CID: 54758896
• Molecular Weight: 288.3

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: Biphenyls and derivatives
• Alternative Parents: Benzoic acid esters 3-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Dicarboxylic acids and derivatives Aryl fluorides Methyl esters Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 288.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 288.08 Da
• Monoisotopic Mass: 288.08 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• 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