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

• ChemBase ID: 97174
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: Fc1c(cccc1F)C(C(=O)O)O
• Canonical SMILES: OC(c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• InChIKey: LBJOAPZLJUKPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (2,3-difluorophenyl)(hydroxy)acetic acid
• Synonyms: alpha-Hydroxy-2,3-difluorophenylacetic acid; 2,3-Difluoromandelic acid 95%; 2′,3′-Difluoro-2-hydroxyphenylacetic acid; 2,3-Difluoro-α-hydroxyphenylacetic acid; 2,3-Difluoromandelic acid; 2,3-二氟苯基扁桃酸; 2,3-二氟-α-羟基苯乙酸; 2′,3′-二氟-2-羟基苯乙酸; 2,3-二氟苯基乙醇酸

Database IDs

• CAS Number: 207974-19-4
• EC Number: 000-000-0
• MDL Number: MFCD00061295
• PubChem SID: 162083786
• PubChem CID: 588650

CALCULATED PROPERTIES

• Acid pKa: 2.706868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5394186
• LogD (pH = 7.4): -2.3194218
• Log P: 1.1812395
• Molar Refractivity: 39.1366 cm^3
• Polarizability: 14.79589 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °C; 110-113°C; 110-113°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%; 97%
• Empirical Formula (Hill Notation): C8H6F2O3

DETAILS

Sigma Aldrich - 674001

Packaging
1 g in glass bottle