3-(2-fluorophenyl)propanoyl chloride

• ChemBase ID: 94429
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: Fc1ccccc1CCC(=O)Cl
• Canonical SMILES: ClC(=O)CCc1ccccc1F
• InChI: InChI=1S/C9H8ClFO/c10-9(12)6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2
• InChIKey: UKMJNLBMILIWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)propanoyl chloride
• IUPAC Traditional name: 3-(2-fluorophenyl)propanoyl chloride
• Synonyms: 3-(2-Fluorophenyl)propionyl chloride 98%

Database IDs

• CAS Number: 52163-89-0
• MDL Number: MFCD08458022
• PubChem SID: 162081083
• PubChem CID: 23293632

CALCULATED PROPERTIES

• Acid pKa: 19.34785
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7315943
• LogD (pH = 7.4): 2.7315943
• Log P: 2.7315943
• Molar Refractivity: 46.0415 cm^3
• Polarizability: 17.497486 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant