2-[4-(bromomethyl)phenyl]benzamide

• ChemBase ID: 162952
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: BrCc1ccc(cc1)c1ccccc1C(=O)N
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1C(=O)N
• InChI: InChI=1S/C14H12BrNO/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1-8H,9H2,(H2,16,17)
• InChIKey: POWXVFIRWRUILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]benzamide
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]benzamide
• Synonyms: Telmisartan-Bromo Amide Impurity; 4'-(Bromomethyl)-[1,1'-biphenyl]-2-carboxamide

Database IDs

• CAS Number: 147404-72-6
• PubChem SID: 162257087
• PubChem CID: 15219006

CALCULATED PROPERTIES

• Acid pKa: 15.044483
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2438488
• LogD (pH = 7.4): 3.2438488
• Log P: 3.2438488
• Molar Refractivity: 73.123 cm^3
• Polarizability: 28.511742 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B685270

An impurity in the preparation of the angiotensin II receptor antagonist Telmisartan (D294250).