3-bromo-N-(propan-2-yl)benzamide

• ChemBase ID: 75756
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N(C(C)C)C(=O)c1cc(ccc1)Br
• Canonical SMILES: CC(NC(=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: FRETYNHHZZBJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-bromo-N-isopropylbenzamide
• Synonyms: 3-Bromo-N-isopropylbenzamide

Database IDs

• CAS Number: 35306-75-3
• MDL Number: MFCD00779673
• PubChem SID: 162040674
• PubChem CID: 669311

CALCULATED PROPERTIES

• Acid pKa: 14.76691
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5896976
• LogD (pH = 7.4): 2.5896978
• Log P: 2.5896978
• Molar Refractivity: 56.8233 cm^3
• Polarizability: 21.476397 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant