2-bromo-N-butylbenzamide

• ChemBase ID: 797696
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c1(c(cccc1)Br)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1ccccc1Br
• InChI: InChI=1S/C11H14BrNO/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12/h4-7H,2-3,8H2,1H3,(H,13,14)
• InChIKey: PVEIQVRGXQHPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-butylbenzamide
• IUPAC Traditional name: 2-bromo-N-butylbenzamide
• Synonyms: 2-BroMo-N-butylbenzaMide

Database IDs

• CAS Number: 349403-39-0

CALCULATED PROPERTIES

• Acid pKa: 13.588173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1402137
• LogD (pH = 7.4): 3.1402135
• Log P: 3.1402137
• Molar Refractivity: 61.5295 cm^3
• Polarizability: 23.298391 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%