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

• ChemBase ID: 87837
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N(C(=O)c1c(cccc1)Br)C(C)C
• Canonical SMILES: CC(NC(=O)c1ccccc1Br)C
• InChI: InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,1-2H3,(H,12,13)
• InChIKey: MTAGIJZTHYEKKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 2-bromo-N-isopropylbenzamide
• Synonyms: 2-bromo-N-isopropylbenzamide; 2-Bromo-N-isopropylbenzamide 98%

Database IDs

• CAS Number: 64141-90-8
• MDL Number: MFCD00779656
• PubChem SID: 162074877
• PubChem CID: 2057512

CALCULATED PROPERTIES

• Acid pKa: 13.715476
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5896976
• LogD (pH = 7.4): 2.5896976
• Log P: 2.5896978
• Molar Refractivity: 56.8233 cm^3
• Polarizability: 21.479174 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C

Safety Information

• Storage Warning: Irritant