2,2-difluorobutanoic acid

• ChemBase ID: 10414
• Molecular Formular: C4H6F2O2
• Molecular Mass: 124.0860464
• Monoisotopic Mass: 124.03358587
• SMILES: CCC(C(=O)O)(F)F
• Canonical SMILES: CCC(C(=O)O)(F)F
• InChI: InChI=1S/C4H6F2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
• InChIKey: SBSKRVZFWQPJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluorobutanoic acid
• IUPAC Traditional name: 2,2-difluorobutanoic acid
• Synonyms: 2,2-Difluorobutanoic acid; 2,2-Difluorobutyric acid; 2,2-Difluorobutanoic acid 97%; 2,2-Difluorobutyric acid; 2,2-二氟丁酸

Database IDs

• CAS Number: 2366-62-3
• MDL Number: MFCD03093765
• PubChem SID: 160973721
• PubChem CID: 3711426

CALCULATED PROPERTIES

• Acid pKa: 2.7135367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4098693
• LogD (pH = 7.4): -2.1950712
• Log P: 1.3051583
• Molar Refractivity: 22.2548 cm^3
• Polarizability: 8.494632 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-9°C
• Boiling Point: 141°C; 70-72°C/8mm
• Flash Point: 168.8 °F; 76 °C
• Density: 1.215 g/mL at 25 °C; 1.220
• Refractive Index: n20/D 1.365

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 7-26-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6F2O2

DETAILS

Sigma Aldrich - 701076

Packaging
250 mg in glass bottle