2-(3-fluorophenyl)acetyl chloride

• ChemBase ID: 94298
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: O=C(Cc1cc(ccc1)F)Cl
• Canonical SMILES: ClC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C8H6ClFO/c9-8(11)5-6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: SKOMBKMLOHIBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)acetyl chloride
• IUPAC Traditional name: 2-(3-fluorophenyl)acetyl chloride
• Synonyms: 3-Fluorophenylacetyl chloride

Database IDs

• CAS Number: 458-04-8
• MDL Number: MFCD07787556
• PubChem SID: 162080952
• PubChem CID: 12751635

CALCULATED PROPERTIES

• Acid pKa: 14.525168
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2870257
• LogD (pH = 7.4): 2.2870257
• Log P: 2.2870257
• Molar Refractivity: 41.4405 cm^3
• Polarizability: 15.6748495 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon