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

• ChemBase ID: 75639
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N(C(C)C)C(=O)c1ccc(cc1)Br
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: PWXNCWKINUCUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-bromo-N-isopropylbenzamide
• Synonyms: 4-Bromo-N-isopropylbenzamide

Database IDs

• CAS Number: 336182-29-7
• MDL Number: MFCD00465197
• PubChem SID: 162040557
• PubChem CID: 3658621

CALCULATED PROPERTIES

• Acid pKa: 14.894499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5896974
• LogD (pH = 7.4): 2.5896978
• Log P: 2.5896978
• Molar Refractivity: 56.8233 cm^3
• Polarizability: 21.476194 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant