4-(azidomethyl)benzamide

• ChemBase ID: 34627
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1c(ccc(c1)C(=O)N)CN=[N+]=[N-]
• Canonical SMILES: NC(=O)c1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C8H8N4O/c9-8(13)7-3-1-6(2-4-7)5-11-12-10/h1-4H,5H2,(H2,9,13)
• InChIKey: OBDVLXMWHDCBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azidomethyl)benzamide
• IUPAC Traditional name: 4-(azidomethyl)benzamide
• Synonyms: 4-(Azidomethyl)benzamide

Database IDs

• MDL Number: MFCD12027121
• PubChem SID: 160997934
• PubChem CID: 25219533

CALCULATED PROPERTIES

• Acid pKa: 4.6723666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77940005
• LogD (pH = 7.4): 0.7630788
• Log P: 0.87688076
• Molar Refractivity: 48.2448 cm^3
• Polarizability: 17.290586 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false