2-(2-chloro-3-fluorophenyl)acetic acid

• ChemBase ID: 288177
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: O=C(O)Cc1cccc(F)c1Cl
• Canonical SMILES: OC(=O)Cc1cccc(c1Cl)F
• InChI: InChI=1S/C8H6ClFO2/c9-8-5(4-7(11)12)2-1-3-6(8)10/h1-3H,4H2,(H,11,12)
• InChIKey: JNMBDAACHFCAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-3-fluorophenyl)acetic acid
• IUPAC Traditional name: (2-chloro-3-fluorophenyl)acetic acid
• Synonyms: 2-(2-Chloro-3-fluorophenyl)acetic acid

Database IDs

• CAS Number: 1000523-07-8
• MDL Number: MFCD09925136
• PubChem SID: 180673708
• PubChem CID: 55266712

CALCULATED PROPERTIES

• Acid pKa: 3.2620716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13895454
• LogD (pH = 7.4): -1.0761211
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.238375 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%