4-bromo-N-butylbenzamide

• ChemBase ID: 75788
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: O=C(c1ccc(cc1)Br)NCCCC
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H14BrNO/c1-2-3-8-13-11(14)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3,(H,13,14)
• InChIKey: QSUXNVNNPIUCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-butylbenzamide
• IUPAC Traditional name: 4-bromo-N-butylbenzamide
• Synonyms: 4-Bromo-N-butylbenzamide; 4-Bromo-N-n-butylbenzamide

Database IDs

• CAS Number: 78080-34-9
• MDL Number: MFCD00456169
• PubChem SID: 162040706
• PubChem CID: 5166002

CALCULATED PROPERTIES

• Acid pKa: 14.793885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1402135
• LogD (pH = 7.4): 3.1402137
• Log P: 3.1402137
• Molar Refractivity: 61.5295 cm^3
• Polarizability: 23.295385 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%