1-azido-4-chlorobenzene

• ChemBase ID: 143250
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1cc(ccc1N=[N+]=[N-])Cl
• Canonical SMILES: Clc1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C6H4ClN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
• InChIKey: HZVGOEUGZJFTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-chlorobenzene
• IUPAC Traditional name: 1-azido-4-chlorobenzene
• Synonyms: 1-azido-4-chlorobenzene; 4-Chlorophenyl azide solution; 1-Azido-4-chlorobenzene solution; 4-氯苯基叠氮化物 溶液; 1-叠氮-4-氯苯 溶液

Database IDs

• CAS Number: 3296-05-7
• MDL Number: MFCD00869580
• Beilstein Number: 1210408
• PubChem SID: 162237471
• PubChem CID: 76803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8836145
• LogD (pH = 7.4): 2.8836145
• Log P: 2.9976602
• Molar Refractivity: 41.1504 cm^3
• Polarizability: 14.45916 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -22 °F; -30 °C
• Hydrophobicity(logP): 3.522

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-22-38-43
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315
• GHS Precautionary statements: P210
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (GC); 95%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C6H4ClN3

DETAILS

Sigma Aldrich - 727482

Packaging
10, 50 mL in glass bottle