2-(3,5-difluorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 9147
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(cc(cc(c1)F)F)C(C(=O)O)O
• Canonical SMILES: OC(c1cc(F)cc(c1)F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• InChIKey: PHMLPPFFMSRWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (3,5-difluorophenyl)(hydroxy)acetic acid
• Synonyms: 3,5-Difluoromandelic acid; 3,5-Difluoromandelic acid; 2-(3,5-Difluorophenyl)-2-hydroxyacetic acid; alpha-Hydroxy-3,5-difluorophenylacetic acid; 3,5-Difluoro-alpha-hydroxyphenylacetic acid; 3,5-二氟扁桃酸; 3,5-二氟苯基乙醇酸

Database IDs

• CAS Number: 132741-31-2
• EC Number: 000-000-0
• MDL Number: MFCD00061300
• PubChem SID: 24878563; 160972454
• PubChem CID: 588648

CALCULATED PROPERTIES

• Acid pKa: 2.7070708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5392476
• LogD (pH = 7.4): -2.3194084
• Log P: 1.1812395
• Molar Refractivity: 39.1366 cm^3
• Polarizability: 14.7979765 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 135-137°C; 135-139 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: F2C6H3CH(OH)CO2H

DETAILS

Sigma Aldrich - 541842

Packaging
1 g in glass bottle
500 mg in glass bottle