2-bromo-1-(3-chlorophenyl)propan-1-one

• ChemBase ID: 42985
• Molecular Formular: C9H8BrClO
• Molecular Mass: 247.51622
• Monoisotopic Mass: 245.94470456
• SMILES: C(=O)(c1cc(Cl)ccc1)C(Br)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C(Br)C
• InChI: InChI=1S/C9H8BrClO/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6H,1H3
• InChIKey: OFNMQTRHMBQQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-chlorophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-chlorophenyl)propan-1-one
• Synonyms: 2-Bromo-1-(3-chlorophenyl)-1-propanone; α-Bromo-3-chloropropiophenone; 3'-Chloro-2-bromopropiophenone; 2-Bromo-1-(3-chlorophenyl)-1-propanone; 2-Bromo-1-(3-chloro-phenyl)-propan-1-one; 2-bromo-1-(3-chlorophenyl)propan-1-one

Database IDs

• CAS Number: 31677-93-7; 34911-51-8
• MDL Number: MFCD03701150
• PubChem SID: 162047748
• PubChem CID: 4992116

CALCULATED PROPERTIES

• Acid pKa: 15.777296
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4265413
• LogD (pH = 7.4): 3.4265413
• Log P: 3.4265413
• Molar Refractivity: 53.4962 cm^3
• Polarizability: 20.553492 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow to Orange Oil
• Melting Point: Oil
• Hydrophobicity(logP): 3.152

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%