(azidomethyl)benzene

• ChemBase ID: 144448
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1ccc(cc1)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCc1ccccc1
• InChI: InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: UDLLFLQFQMACJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (azidomethyl)benzene
• IUPAC Traditional name: (azidomethyl)benzene
• Synonyms: α-Azidotoluene solution; (Azidomethyl)benzene solution; Benzyl azide solution; Triazotoluene; Benzyl azide; (azidomethyl)benzene; 苄基叠氮

Database IDs

• CAS Number: 622-79-7
• MDL Number: MFCD00013836
• Beilstein Number: 636825
• PubChem SID: 162238663
• PubChem CID: 12152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9121948
• LogD (pH = 7.4): 1.9121948
• Log P: 2.0262406
• Molar Refractivity: 39.1664 cm^3
• Polarizability: 14.419334 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Liquid
• Boiling Point: 82-85°C/16mm
• Flash Point: 43°C(110°F)
• Density: 1.0655
• Refractive Index: 1.5341
• Hydrophobicity(logP): 3.264

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 40-48/20/21/22; 5-10
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H351-H373
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P281
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); 94%; 95%
• Concentration: ~0.5 M in dichloromethane
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H7N3