4-bromo-N-cyclopropylbenzamide

• ChemBase ID: 276657
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C(=O)(NC1CC1)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)NC1CC1
• InChI: InChI=1S/C10H10BrNO/c11-8-3-1-7(2-4-8)10(13)12-9-5-6-9/h1-4,9H,5-6H2,(H,12,13)
• InChIKey: PTAOXRHPDPMIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropylbenzamide
• IUPAC Traditional name: 4-bromo-N-cyclopropylbenzamide
• Synonyms: 4-bromo-N-cyclopropylbenzamide

Database IDs

• CAS Number: 306745-64-2
• MDL Number: MFCD00740167
• PubChem SID: 164332567
• PubChem CID: 882949

CALCULATED PROPERTIES

• Acid pKa: 14.886823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2818792
• LogD (pH = 7.4): 2.2818794
• Log P: 2.2818794
• Molar Refractivity: 54.8671 cm^3
• Polarizability: 20.77576 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.51

Product Information

• Purity: 95%