1-chloro-3-(2-chloro-6-fluorophenyl)propan-2-one

• ChemBase ID: 261344
• Molecular Formular: C9H7Cl2FO
• Molecular Mass: 221.0556832
• Monoisotopic Mass: 219.98579842
• SMILES: c1(CC(=O)CCl)c(F)cccc1Cl
• Canonical SMILES: ClCC(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C9H7Cl2FO/c10-5-6(13)4-7-8(11)2-1-3-9(7)12/h1-3H,4-5H2
• InChIKey: AQUIHEQWJOQPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(2-chloro-6-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-chloro-3-(2-chloro-6-fluorophenyl)propan-2-one
• Synonyms: 1-chloro-3-(2-chloro-6-fluorophenyl)propan-2-one

Database IDs

• MDL Number: MFCD11621969
• PubChem SID: 164317254
• PubChem CID: 43260408

CALCULATED PROPERTIES

• Acid pKa: 11.634543
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2247097
• LogD (pH = 7.4): 3.2246847
• Log P: 3.22471
• Molar Refractivity: 50.6911 cm^3
• Polarizability: 19.419556 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%