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

• ChemBase ID: 75781
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: O=C(c1ccc(cc1)Br)NCC#C
• Canonical SMILES: C#CCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h1,3-6H,7H2,(H,12,13)
• InChIKey: PIBNSCVOQQZLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 4-bromo-N-(prop-2-yn-1-yl)benzamide
• Synonyms: Propargyl 4-bromobenzamide; 4-Bromo-N-(prop-2-yn-1-yl)benzamide

Database IDs

• CAS Number: 82225-32-9
• MDL Number: MFCD09800901
• PubChem SID: 162040699
• PubChem CID: 187324

CALCULATED PROPERTIES

• Acid pKa: 14.632084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0443978
• LogD (pH = 7.4): 2.0443978
• Log P: 2.0443978
• Molar Refractivity: 55.2361 cm^3
• Polarizability: 20.40628 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant