2-chloro-1-(4-ethylphenyl)ethan-1-one

• ChemBase ID: 229348
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C(=O)(c1ccc(cc1)CC)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C10H11ClO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h3-6H,2,7H2,1H3
• InChIKey: MLDROUSGWZPVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-ethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-ethylphenyl)ethanone
• Synonyms: 2-Chloro-1-(4-ethyl-phenyl)-ethanone

Database IDs

• CAS Number: 50690-09-0
• MDL Number: MFCD03964194
• PubChem SID: 164285258
• PubChem CID: 4389060

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0262272
• Log P: 3.0262272
• Molar Refractivity: 50.8562 cm^3
• Polarizability: 19.483156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.499716
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0262272

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%