3-bromo-N-propylbenzamide

• ChemBase ID: 75775
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: O=C(c1cc(ccc1)Br)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C10H12BrNO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h3-5,7H,2,6H2,1H3,(H,12,13)
• InChIKey: BNLCNTGICCHYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-propylbenzamide
• IUPAC Traditional name: 3-bromo-N-propylbenzamide
• Synonyms: 3-Bromo-N-propylbenzamide

Database IDs

• CAS Number: 35306-74-2
• MDL Number: MFCD01215160
• PubChem SID: 162040693
• PubChem CID: 3118655

CALCULATED PROPERTIES

• Acid pKa: 14.665625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6956449
• LogD (pH = 7.4): 2.695645
• Log P: 2.695645
• Molar Refractivity: 56.9285 cm^3
• Polarizability: 21.476423 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant