4-(azidomethyl)benzonitrile

• ChemBase ID: 144535
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: c1cc(ccc1CN=[N+]=[N-])C#N
• Canonical SMILES: N#Cc1ccc(cc1)CN=[N+]=[N-]
• InChI: InChI=1S/C8H6N4/c9-5-7-1-3-8(4-2-7)6-11-12-10/h1-4H,6H2
• InChIKey: GWVIVHINAVAKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azidomethyl)benzonitrile
• IUPAC Traditional name: 4-(azidomethyl)benzonitrile
• Synonyms: α-Azido-4-cyanotoluene solution; 4-Cyanobenzyl azide solution; 4-(Azidomethyl)benzonitrile solution

Database IDs

• CAS Number: 84466-87-5
• MDL Number: MFCD14652229
• Beilstein Number: 4978502
• PubChem SID: 162238747
• PubChem CID: 11073691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.768291
• LogD (pH = 7.4): 1.768291
• Log P: 1.8823366
• Molar Refractivity: 44.888 cm^3
• Polarizability: 16.255909 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C8H6N4