(3-bromo-4-chlorophenyl)(cyclopropyl)methanone

• ChemBase ID: 291297
• Molecular Formular: C10H8BrClO
• Molecular Mass: 259.52692
• Monoisotopic Mass: 257.94470456
• SMILES: O=C(c1ccc(Cl)c(Br)c1)C1CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Br)Cl)C1CC1
• InChI: InChI=1S/C10H8BrClO/c11-8-5-7(3-4-9(8)12)10(13)6-1-2-6/h3-6H,1-2H2
• InChIKey: KYWLRCNRAPNWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-chlorophenyl)(cyclopropyl)methanone
• IUPAC Traditional name: (3-bromo-4-chlorophenyl)(cyclopropyl)methanone
• Synonyms: (3-Bromo-4-chlorophenyl)(cyclopropyl)methanone

Database IDs

• CAS Number: 1280786-94-8
• MDL Number: MFCD18434450
• PubChem SID: 180676828
• PubChem CID: 53217080

CALCULATED PROPERTIES

• Acid pKa: 17.722971
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.683487
• LogD (pH = 7.4): 3.683487
• Log P: 3.683487
• Molar Refractivity: 56.2876 cm^3
• Polarizability: 21.770699 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%