2,2-difluoro-2-phenylacetic acid

• ChemBase ID: 16348
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1cccc(c1)C(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1)(F)F
• InChI: InChI=1S/C8H6F2O2/c9-8(10,7(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)
• InChIKey: PFKSLFZFBCIJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-phenylacetic acid
• IUPAC Traditional name: difluoro(phenyl)acetic acid
• Synonyms: 2,2-difluoro-2-phenylacetic acid; alpha,alpha-Difluorophenylacetic acid; α,α-Difluorophenylacetic acid; alpha,alpha-Difluorophenylacetic acid; Difluoro(phenyl)acetic acid; α,α-Difluorophenylacetic acid; 2,3-Difluorophenylacetic acid; α,α-二氟苯乙酸

Database IDs

• CAS Number: 145689-41-4; 360-03-2
• MDL Number: MFCD00498146; MFCD00040968
• PubChem SID: 160979655
• PubChem CID: 726153

CALCULATED PROPERTIES

• Acid pKa: 2.8115473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2518347
• LogD (pH = 7.4): -1.1141268
• Log P: 2.3790026
• Molar Refractivity: 37.4844 cm^3
• Polarizability: 14.129119 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-75 °C; 70 - 72°C; 73-76°C; 76-77°C
• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C8H6F2O2

DETAILS

Sigma Aldrich - 708186

Packaging
1 g in glass bottle