2-(4-fluorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 7785
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1c(ccc(c1)C(C(=O)O)O)F
• Canonical SMILES: OC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
• InChIKey: RWCMOQXHIDWDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (4-fluorophenyl)(hydroxy)acetic acid
• Synonyms: 4-Fluoromandelic acid; 4-Fluoro(hydroxy)acetic acid; 4-Fluoromandelic acid 98%; 4-Fluoro-alpha-hydroxyphenylacetic acid; 4-Fluoromandelic acid; 4-氟扁桃酸

Database IDs

• CAS Number: 395-33-5
• EC Number: 206-899-8
• MDL Number: MFCD00044402
• Beilstein Number: 2211001
• PubChem SID: 160971092
• PubChem CID: 98068

CALCULATED PROPERTIES

• Acid pKa: 3.139957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2949485
• LogD (pH = 7.4): -2.4168835
• Log P: 1.0385376
• Molar Refractivity: 38.9202 cm^3
• Polarizability: 14.939886 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138°C; 136-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%