2-chloro-1-(3,4-dimethylphenyl)ethan-1-one

• ChemBase ID: 36997
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: c1(c(ccc(c1)C(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H11ClO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: DFSBSZYRJJTTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dimethylphenyl)ethanone
• Synonyms: 2-Chloro-1-(3,4-dimethylphenyl)ethanone; 2-Chloro-1-(3,4-dimethyl-phenyl)-ethanone

Database IDs

• CAS Number: 50690-08-9
• MDL Number: MFCD03966857
• PubChem SID: 161000304
• PubChem CID: 2392250

CALCULATED PROPERTIES

• Acid pKa: 15.535391
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.09508
• LogD (pH = 7.4): 3.09508
• Log P: 3.09508
• Molar Refractivity: 51.2964 cm^3
• Polarizability: 19.407373 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.642

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%