2-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)ethan-1-one

• ChemBase ID: 235847
• Molecular Formular: C9H7Cl2FO
• Molecular Mass: 221.0556832
• Monoisotopic Mass: 219.98579842
• SMILES: c1(c(cc(c(c1)C)F)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C9H7Cl2FO/c1-5-2-6(9(13)4-10)7(11)3-8(5)12/h2-3H,4H2,1H3
• InChIKey: QEOBKVTZODEYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)ethanone
• Synonyms: 2-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD22375220
• PubChem SID: 164291757
• PubChem CID: 21852648

CALCULATED PROPERTIES

• Acid pKa: 14.961631
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3284051
• LogD (pH = 7.4): 3.3284051
• Log P: 3.3284051
• Molar Refractivity: 51.2764 cm^3
• Polarizability: 19.342026 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%