methyl 2-bromo-2,2-difluoroacetate

• ChemBase ID: 15274
• Molecular Formular: C3H3BrF2O2
• Molecular Mass: 188.9555264
• Monoisotopic Mass: 187.92844778
• SMILES: O=C(OC)C(Br)(F)F
• Canonical SMILES: COC(=O)C(Br)(F)F
• InChI: InChI=1S/C3H3BrF2O2/c1-8-2(7)3(4,5)6/h1H3
• InChIKey: IOBCLXSGWMFVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2,2-difluoroacetate
• IUPAC Traditional name: methyl 2-bromo-2,2-difluoroacetate
• Synonyms: Methyl bromodifluoroacetate; Bromo(difluoro)acetic acid methyl ester; Methyl bromo(difluoro)acetate

Database IDs

• CAS Number: 683-98-7
• MDL Number: MFCD06248118
• PubChem SID: 160978581
• PubChem CID: 2783339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4119364
• LogD (pH = 7.4): 1.4119364
• Log P: 1.4119364
• Molar Refractivity: 26.0663 cm^3
• Polarizability: 10.225241 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C; 97-98°C
• Density: 1.72

Safety Information

• Storage Warning: Flammable/Corrosive/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%