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

• ChemBase ID: 9148
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(c(cc(cc1)F)F)C(C(=O)O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)F)O
• InChI: InChI=1S/C8H6F2O3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• InChIKey: RRRQFGNNRJHLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132741-30-1
• EC Number: 000-000-0
• MDL Number: MFCD00061296
• PubChem SID: 160972455
• PubChem CID: 588651

CALCULATED PROPERTIES

• Acid pKa: 2.706185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5399944
• LogD (pH = 7.4): -2.3194654
• Log P: 1.1812395
• Molar Refractivity: 39.1366 cm^3
• Polarizability: 14.797806 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C; 122-124°C; 123-125°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%