N-benzyl-2-bromopropanamide

• ChemBase ID: 35743
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(=O)(NCc1ccccc1)C(Br)C
• Canonical SMILES: CC(C(=O)NCc1ccccc1)Br
• InChI: InChI=1S/C10H12BrNO/c1-8(11)10(13)12-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
• InChIKey: TVHQJFAUJYBAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromopropanamide
• IUPAC Traditional name: N-benzyl-2-bromopropanamide
• Synonyms: N-Benzyl-2-bromopropanamide

Database IDs

• CAS Number: 6653-71-0
• MDL Number: MFCD01696041
• PubChem SID: 160999050
• PubChem CID: 145880

CALCULATED PROPERTIES

• Acid pKa: 13.106071
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.209464
• LogD (pH = 7.4): 2.2094634
• Log P: 2.209464
• Molar Refractivity: 56.2058 cm^3
• Polarizability: 21.589806 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false