2-(3,4-difluorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 9149
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(cc(c(cc1)F)F)C(C(=O)O)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C8H6F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• InChIKey: BKHXODARAOCNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (3,4-difluorophenyl)(hydroxy)acetic acid
• Synonyms: alpha-Hydroxy-3,4-difluorophenylacetic acid; 3,4-Difluoromandelic acid; 3,4-Difluoromandelic acid; 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid; (3,4-Difluorophenyl)(hydroxy)acetic acid; 3,4-Difluoromandelic acid 97%; 3,4-二氟扁桃酸

Database IDs

• CAS Number: 132741-29-8
• MDL Number: MFCD00061299
• Beilstein Number: 9123299
• PubChem SID: 160972456
• PubChem CID: 588647

CALCULATED PROPERTIES

• Acid pKa: 2.7075305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5388597
• LogD (pH = 7.4): -2.3193789
• Log P: 1.1812395
• Molar Refractivity: 39.1366 cm^3
• Polarizability: 14.796099 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-96°C; 92-96°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: 97%