2-(2-fluorophenyl)acetyl chloride

• ChemBase ID: 94297
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: O=C(Cc1c(cccc1)F)Cl
• Canonical SMILES: ClC(=O)Cc1ccccc1F
• InChI: InChI=1S/C8H6ClFO/c9-8(11)5-6-3-1-2-4-7(6)10/h1-4H,5H2
• InChIKey: KUMKNGTWQNSAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)acetyl chloride
• IUPAC Traditional name: 2-(2-fluorophenyl)acetyl chloride
• Synonyms: 2-(2-fluorophenyl)acetyl chloride; 2-(2-Fluorophenyl)ethanoyl chloride; 2-Fluorophenylacetyl chloride; 2-(2'-FLUOROPHENYL)-ACETYL-CHLORIDE

Database IDs

• CAS Number: 451-81-0
• MDL Number: MFCD03840709
• PubChem SID: 162080951
• PubChem CID: 14004011

CALCULATED PROPERTIES

• Acid pKa: 13.43926
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2870257
• LogD (pH = 7.4): 2.2870252
• Log P: 2.2870257
• Molar Refractivity: 41.4405 cm^3
• Polarizability: 15.674755 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203-204°C
• Hydrophobicity(logP): 2.042

Safety Information

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

Product Information

• Purity: 95%; 98%