2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)ethan-1-one

• ChemBase ID: 53005
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: C(=O)(CBr)c1c(cc(c(c1)Cl)C)OC
• Canonical SMILES: BrCC(=O)c1cc(Cl)c(cc1OC)C
• InChI: InChI=1S/C10H10BrClO2/c1-6-3-10(14-2)7(4-8(6)12)9(13)5-11/h3-4H,5H2,1-2H3
• InChIKey: BYBYETVLFBNBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
• Synonyms: 2-Bromo-1-(5-chloro-2-methoxy-4-methylphenyl)-ethanone

Database IDs

• CAS Number: 683274-74-0
• MDL Number: MFCD03425157
• PubChem SID: 162057768
• PubChem CID: 2756888

CALCULATED PROPERTIES

• Acid pKa: 15.04352
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2135272
• LogD (pH = 7.4): 3.2135272
• Log P: 3.2135272
• Molar Refractivity: 60.5067 cm^3
• Polarizability: 23.042753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%