2,2-difluoropropanoic acid

• ChemBase ID: 10413
• Molecular Formular: C3H4F2O2
• Molecular Mass: 110.0594664
• Monoisotopic Mass: 110.01793581
• SMILES: CC(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(F)(F)C
• InChI: InChI=1S/C3H4F2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
• InChIKey: PMWGIVRHUIAIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoropropanoic acid
• IUPAC Traditional name: 2,2-difluoropropanoic acid
• Synonyms: 2,2-Difluoropropionic acid; 2,2-Difluoropropionic acid; 2,2-二氟丙酸

Database IDs

• CAS Number: 373-96-6
• MDL Number: MFCD03093764
• PubChem SID: 24885818; 160973720
• PubChem CID: 2782825

CALCULATED PROPERTIES

• Acid pKa: 2.3781245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3105261
• LogD (pH = 7.4): -2.847431
• Log P: 0.66828513
• Molar Refractivity: 17.786 cm^3
• Polarizability: 6.7709537 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-45 °C; 38-45°C
• Boiling Point: 142°C; 25-30 °C/5 mmHg
• Flash Point: 149 °F; 65 °C

Safety Information

• Storage Warning: MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H4F2O2

DETAILS

Sigma Aldrich - 684686

Packaging
250 mg in glass bottle