4-bromo-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 311494
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C(=O)(c1ccc(cc1)Br)NCC=C
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h2-6H,1,7H2,(H,12,13)
• InChIKey: XOHUAIMGZRBRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 4-bromo-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-4-bromobenzamide

Database IDs

• CAS Number: 39887-27-9
• MDL Number: MFCD00465196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5475645
• LogD (pH = 7.4): 2.5475645
• Log P: 2.5475645
• Molar Refractivity: 56.8186 cm^3
• Polarizability: 21.224197 Å^3
• Polar Surface Area: 29.1 Å^2