1-(azidomethyl)-4-nitrobenzene

• ChemBase ID: 111809
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: [O-][N+](=O)c1ccc(CN=[N+]=[N-])cc1
• Canonical SMILES: [N-]=[N+]=NCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O2/c8-10-9-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2
• InChIKey: CBJPXFJWGZHREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(azidomethyl)-4-nitrobenzene
• Synonyms: p-NITROBENZAZIDE; 1-(azidomethyl)-4-nitrobenzene

Database IDs

• MDL Number: MFCD11637171
• PubChem SID: 162106585
• PubChem CID: 11137681

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.852179
• LogD (pH = 7.4): 1.852179
• Log P: 1.9662247
• Molar Refractivity: 46.4911 cm^3
• Polarizability: 16.372402 Å^3
• Polar Surface Area: 75.25 Å^2

PROPERTIES

Physical Property

• Melting Point: 68°C
• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05221120

MP Biomedicals Rare Chemical collection