2-(2-fluoro-4-hydroxyphenyl)acetic acid

• ChemBase ID: 61836
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1(c(cc(cc1)O)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1F)O
• InChI: InChI=1S/C8H7FO3/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4,10H,3H2,(H,11,12)
• InChIKey: YBHJEGWOCHZSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (2-fluoro-4-hydroxyphenyl)acetic acid
• Synonyms: 2-Fluoro-4-hydroxyphenylacetic acid

Database IDs

• CAS Number: 68886-07-7
• MDL Number: MFCD09027748
• PubChem SID: 162027575
• PubChem CID: 19361977

CALCULATED PROPERTIES

• Acid pKa: 3.4341583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60513353
• LogD (pH = 7.4): -1.9739776
• Log P: 1.4501307
• Molar Refractivity: 39.5629 cm^3
• Polarizability: 14.92927 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%