4-(bromomethyl)-N-(4-chloro-3-methylphenyl)benzamide

• ChemBase ID: 240450
• Molecular Formular: C15H13BrClNO
• Molecular Mass: 338.62682
• Monoisotopic Mass: 336.98690372
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C15H13BrClNO/c1-10-8-13(6-7-14(10)17)18-15(19)12-4-2-11(9-16)3-5-12/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: IEHORFZTICLVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-N-(4-chloro-3-methylphenyl)benzamide
• IUPAC Traditional name: 4-(bromomethyl)-N-(4-chloro-3-methylphenyl)benzamide
• Synonyms: 4-(bromomethyl)-N-(4-chloro-3-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD06362439
• PubChem SID: 164296360
• PubChem CID: 2546091

CALCULATED PROPERTIES

• Acid pKa: 12.035162
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9553337
• LogD (pH = 7.4): 4.9553246
• Log P: 4.955334
• Molar Refractivity: 84.2879 cm^3
• Polarizability: 31.067234 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.902

Product Information

• Purity: 95%