2,2-difluoroacetic acid

• ChemBase ID: 7835
• Molecular Formular: C2H2F2O2
• Molecular Mass: 96.0328864
• Monoisotopic Mass: 96.00228574
• SMILES: C(C(=O)O)(F)F
• Canonical SMILES: FC(C(=O)O)F
• InChI: InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: PBWZKZYHONABLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroacetic acid
• IUPAC Traditional name: DFA; difluoroacetic acid
• Synonyms: Difluoroacetic acid 98%; Difluoroacetic acid; 2,2-difluoroacetic acid; Difluoroacetic acid; 二氟乙酸

Database IDs

• CAS Number: 381-73-7
• EC Number: 206-839-0
• MDL Number: MFCD00004220
• Beilstein Number: 1098588
• PubChem SID: 24848539; 160971142
• PubChem CID: 9788

CALCULATED PROPERTIES

• Acid pKa: 1.9955939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0245337
• LogD (pH = 7.4): -3.3323872
• Log P: 0.19132826
• Molar Refractivity: 12.7825 cm^3
• Polarizability: 5.088009 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -1 - 1°C; -1 °C(lit.); -1°C; -1°C
• Boiling Point: 132-134 °C(lit.); 132-134°C; 132-134°C; 134°C
• Flash Point: 172.4 °F; 78 °C; 78°C; 78°C(172°F)
• Density: 1.526; 1.526 g/mL at 25 °C(lit.)
• Refractive Index: 1.3430; 1.3440; n20/D 1.344(lit.)
• Hydrophobicity(logP): 0.102

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• RTECS: AG9900000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 35
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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: 95%; 95+%; 98%
• Linear Formula: F2CHCO2H

DETAILS

MP Biomedicals - 05210013

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 142859

Application
Used in the preparation of 2-difluoromethylbenzimidazoles, -oxazoles and -thiazoles from ortho-substituted anilines mediated by triphenylphoshine.1
Packaging
5, 25 g in glass bottle