2-(2,6-difluorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 9146
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(c(cccc1F)F)C(C(=O)O)O
• Canonical SMILES: OC(c1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c9-4-2-1-3-5(10)6(4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• InChIKey: BMZWDQNFSCPFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (2,6-difluorophenyl)(hydroxy)acetic acid
• Synonyms: alpha-Hydroxy-2,6-difluorophenylacetic acid; 2,6-Difluoromandelic acid; 2,6-Difluoromandelic acid; (2,6-Difluorophenyl)(hydroxy)acetic acid; 2,6-Difluoromandelic acid 90%; 2,6-二氟扁桃酸

Database IDs

• CAS Number: 207981-50-8
• EC Number: 000-000-0
• MDL Number: MFCD00061298
• PubChem SID: 160972453
• PubChem CID: 588607

CALCULATED PROPERTIES

• Acid pKa: 2.705547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5405322
• LogD (pH = 7.4): -2.3195071
• Log P: 1.1812395
• Molar Refractivity: 39.1366 cm^3
• Polarizability: 14.797592 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C; 142-145°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%