1-{4-[(chloromethoxy)methyl]phenyl}ethan-1-one

• ChemBase ID: 797959
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(C)c1ccc(cc1)COCCl
• Canonical SMILES: ClCOCc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H11ClO2/c1-8(12)10-4-2-9(3-5-10)6-13-7-11/h2-5H,6-7H2,1H3
• InChIKey: KSTFLOIQYCLOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(chloromethoxy)methyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(chloromethoxy)methyl]phenyl}ethanone
• Synonyms: 1-(4-Chloromethoxymethyl-phenyl)-ethanone

Database IDs

• CAS Number: 947676-23-5

CALCULATED PROPERTIES

• Acid pKa: 16.083473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.020427
• LogD (pH = 7.4): 2.020427
• Log P: 2.020427
• Molar Refractivity: 52.6673 cm^3
• Polarizability: 20.270761 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%