2-chloro-1-(3-chloro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 249311
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1(cc(c(cc1)OC)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C9H8Cl2O2/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4H,5H2,1H3
• InChIKey: MDRXXAAPROLVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-chloro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-chloro-4-methoxyphenyl)ethanone
• Synonyms: 2-chloro-1-(3-chloro-4-methoxyphenyl)ethanone

Database IDs

• CAS Number: 79881-25-7
• MDL Number: MFCD06655696
• PubChem SID: 164305221
• PubChem CID: 4962268

CALCULATED PROPERTIES

• Acid pKa: 15.4213085
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5146105
• LogD (pH = 7.4): 2.5146105
• Log P: 2.5146105
• Molar Refractivity: 52.482 cm^3
• Polarizability: 20.367336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%