1-[3-(chloromethyl)-4-hydroxyphenyl]ethan-1-one

• ChemBase ID: 164404
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1c(c(cc(c1)C(=O)C)CCl)O
• Canonical SMILES: ClCc1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C9H9ClO2/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-4,12H,5H2,1H3
• InChIKey: LAMHAMBOLINJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)-4-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(chloromethyl)-4-hydroxyphenyl]ethanone
• Synonyms: 3-Chloromethyl-4-hydroxyacetophenone; 1-(3-Chloromethyl-4-hydroxy-phenyl)-ethanone

Database IDs

• CAS Number: 24085-05-0
• MDL Number: MFCD03970387
• PubChem SID: 162258539
• PubChem CID: 2404811

CALCULATED PROPERTIES

• Acid pKa: 7.487503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8101542
• LogD (pH = 7.4): 1.5575484
• Log P: 1.8145701
• Molar Refractivity: 48.3086 cm^3
• Polarizability: 18.346004 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Red Solid
• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%