(4-bromophenyl)(cyclopropyl)methanone

• ChemBase ID: 40885
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(C(=O)c2ccc(cc2)Br)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Br)C1CC1
• InChI: InChI=1S/C10H9BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
• InChIKey: QTHHOINSCNBYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)(cyclopropyl)methanone
• IUPAC Traditional name: (4-bromophenyl)(cyclopropyl)methanone
• Synonyms: (4-bromophenyl)(cyclopropyl)methanone; (4-Bromophenyl)(cyclopropyl)ketone

Database IDs

• CAS Number: 6952-89-2
• MDL Number: MFCD00019227
• PubChem SID: 162045648
• PubChem CID: 81394

CALCULATED PROPERTIES

• Acid pKa: 17.819693
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0794423
• LogD (pH = 7.4): 3.0794423
• Log P: 3.0794423
• Molar Refractivity: 51.4828 cm^3
• Polarizability: 19.790594 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%