2-chloro-1-(2,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 18209
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C10H11ClO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3
• InChIKey: CWNPZROBLGHLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-dimethoxyphenyl)ethanone
• Synonyms: 2-Chloro-1-(2,4-dimethoxy-phenyl)-ethanone

Database IDs

• CAS Number: 4783-90-8
• MDL Number: MFCD06654934
• PubChem SID: 160981516
• PubChem CID: 3870493

CALCULATED PROPERTIES

• Acid pKa: 15.085586
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7528946
• LogD (pH = 7.4): 1.7528946
• Log P: 1.7528946
• Molar Refractivity: 54.1404 cm^3
• Polarizability: 20.967075 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.942

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%