N-[(2-bromophenyl)methyl]propanamide

• ChemBase ID: 312327
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: c1(CNC(=O)CC)c(Br)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1Br
• InChI: InChI=1S/C10H12BrNO/c1-2-10(13)12-7-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: YGXLEXDBURIQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-bromophenyl)methyl]propanamide
• IUPAC Traditional name: N-[(2-bromophenyl)methyl]propanamide
• Synonyms: N-(2-bromobenzyl)propanamide

Database IDs

• CAS Number: 915921-40-3
• MDL Number: MFCD08569830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3871493
• LogD (pH = 7.4): 2.3871493
• Log P: 2.3871493
• Molar Refractivity: 56.2249 cm^3
• Polarizability: 21.676447 Å^3
• Polar Surface Area: 29.1 Å^2