2-chloro-2-fluoroacetic acid

• ChemBase ID: 11875
• Molecular Formular: C2H2ClFO2
• Molecular Mass: 112.4874832
• Monoisotopic Mass: 111.9727352
• SMILES: C(=O)(C(F)Cl)O
• Canonical SMILES: OC(=O)C(Cl)F
• InChI: InChI=1S/C2H2ClFO2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: JBIKZDFUXGHTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-fluoroacetic acid
• IUPAC Traditional name: chlorofluoroacetic acid
• Synonyms: Chlorofluoroacetic acid; 2-Chloro-2-fluoroethanoic acid; Chloro(fluoro)acetic acid 98%

Database IDs

• CAS Number: 471-44-3
• MDL Number: MFCD00871521
• PubChem SID: 160975182
• PubChem CID: 98260

CALCULATED PROPERTIES

• Acid pKa: 2.1080236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5296943
• LogD (pH = 7.4): -2.8972747
• Log P: 0.62475544
• Molar Refractivity: 17.701 cm^3
• Polarizability: 7.0044107 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C
• Density: 1.532
• Refractive Index: 1.4085; 1.4105

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%