3-(bromomethyl)benzamide

• ChemBase ID: 292056
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: NC(=O)c1cc(CBr)ccc1
• Canonical SMILES: BrCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H8BrNO/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: ORRDZVRYRNYLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)benzamide
• IUPAC Traditional name: 3-(bromomethyl)benzamide
• Synonyms: 3-(Bromomethyl)benzamide

Database IDs

• CAS Number: 509073-67-0
• PubChem SID: 180677587
• PubChem CID: 584070

CALCULATED PROPERTIES

• Acid pKa: 14.456391
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5966228
• LogD (pH = 7.4): 1.5966235
• Log P: 1.5966234
• Molar Refractivity: 47.9868 cm^3
• Polarizability: 17.759523 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%