1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 231038
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1(c(c(cc(c1)Cl)CCl)O)C(=O)C
• Canonical SMILES: ClCc1cc(Cl)cc(c1O)C(=O)C
• InChI: InChI=1S/C9H8Cl2O2/c1-5(12)8-3-7(11)2-6(4-10)9(8)13/h2-3,13H,4H2,1H3
• InChIKey: WWNJCGKNKZXVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]ethanone
• Synonyms: 1-(5-Chloro-3-chloromethyl-2-hydroxy-phenyl)-ethanone

Database IDs

• CAS Number: 34987-36-5
• MDL Number: MFCD03964580
• PubChem SID: 164286948
• PubChem CID: 2384321

CALCULATED PROPERTIES

• Acid pKa: 9.313969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0685487
• LogD (pH = 7.4): 3.063394
• Log P: 3.0686147
• Molar Refractivity: 53.1134 cm^3
• Polarizability: 20.273066 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.266

Product Information

• Purity: 95%