3-bromobenzamide

• ChemBase ID: 75827
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: O=C(c1cccc(c1)Br)N
• Canonical SMILES: Brc1cccc(c1)C(=O)N
• InChI: InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzamide
• IUPAC Traditional name: M-bromobenzamide
• Synonyms: 3-(Carbamoyl)bromobenzene; 3-Bromobenzamide

Database IDs

• CAS Number: 22726-00-7
• MDL Number: MFCD00017127
• PubChem SID: 162040745
• PubChem CID: 89807

CALCULATED PROPERTIES

• Acid pKa: 14.211887
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5926383
• LogD (pH = 7.4): 1.5926387
• Log P: 1.5926387
• Molar Refractivity: 42.7592 cm^3
• Polarizability: 16.046436 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%