2-(3-fluorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 15068
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1cc(cc(c1)C(C(=O)O)O)F
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)O
• InChI: InChI=1S/C8H7FO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
• InChIKey: HNUJOYMRHWMPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (3-fluorophenyl)(hydroxy)acetic acid
• Synonyms: 2-(3-Fluorophenyl)-2-hydroxyacetic acid; 3-Fluoromandelic acid

Database IDs

• CAS Number: 395-05-1
• MDL Number: MFCD03095383
• PubChem SID: 160978375
• PubChem CID: 252332

CALCULATED PROPERTIES

• Acid pKa: 3.140108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2948076
• LogD (pH = 7.4): -2.4168596
• Log P: 1.0385376
• Molar Refractivity: 38.9202 cm^3
• Polarizability: 14.939865 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+%; 98%