2-(3,5-difluorophenyl)acetyl chloride

• ChemBase ID: 96773
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: Fc1cc(cc(c1)CC(=O)Cl)F
• Canonical SMILES: ClC(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C8H5ClF2O/c9-8(12)3-5-1-6(10)4-7(11)2-5/h1-2,4H,3H2
• InChIKey: WMVPARKLYWQLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)acetyl chloride
• IUPAC Traditional name: 2-(3,5-difluorophenyl)acetyl chloride
• Synonyms: 2-(3,5-Difluorophenyl)ethanoyl chloride; 3,5-Difluorophenylacetyl chloride; 2-(3,5-difluorophenyl)ethanoyl chloride

Database IDs

• CAS Number: 157033-24-4
• MDL Number: MFCD00275597
• PubChem SID: 162083422
• PubChem CID: 2782723

CALCULATED PROPERTIES

• Acid pKa: 13.717458
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4297276
• LogD (pH = 7.4): 2.4297273
• Log P: 2.4297276
• Molar Refractivity: 41.6569 cm^3
• Polarizability: 15.498012 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86°C/15mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%