1-(3-chloro-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 292733
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: COc1c(cccc1Cl)C(=O)C
• Canonical SMILES: COc1c(Cl)cccc1C(=O)C
• InChI: InChI=1S/C9H9ClO2/c1-6(11)7-4-3-5-8(10)9(7)12-2/h3-5H,1-2H3
• InChIKey: LDFDTYKLLMFRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-2-methoxyphenyl)ethanone
• Synonyms: 1-(3-Chloro-2-methoxyphenyl)ethanone

Database IDs

• CAS Number: 99585-09-8
• PubChem SID: 180678264
• PubChem CID: 598198

CALCULATED PROPERTIES

• Acid pKa: 15.49983
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9772668
• LogD (pH = 7.4): 1.9772668
• Log P: 1.9772668
• Molar Refractivity: 47.7288 cm^3
• Polarizability: 18.487986 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%