1-azido-2-fluorobenzene

• ChemBase ID: 143483
• Molecular Formular: C6H4FN3
• Molecular Mass: 137.1144632
• Monoisotopic Mass: 137.03892536
• SMILES: c1ccc(c(c1)N=[N+]=[N-])F
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1F
• InChI: InChI=1S/C6H4FN3/c7-5-3-1-2-4-6(5)9-10-8/h1-4H
• InChIKey: YOBOIKMFTLTNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-2-fluorobenzene
• IUPAC Traditional name: 1-azido-2-fluorobenzene
• Synonyms: 2-Fluorophenyl azide solution; 1-Azido-2-fluorobenzene solution; 1-azido-2-fluorobenzene

Database IDs

• CAS Number: 3296-04-6
• MDL Number: MFCD09383886
• Beilstein Number: 2501863
• PubChem SID: 162237702
• PubChem CID: 11607924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4222717
• LogD (pH = 7.4): 2.4222717
• Log P: 2.5363173
• Molar Refractivity: 36.562 cm^3
• Polarizability: 12.294322 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C
• Hydrophobicity(logP): 2.952

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-38-48/23/24/25
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H372
• GHS Precautionary statements: P210-P305 + P351 + P338-P314
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (GC); 95%
• Concentration: 0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C6H4FN3

DETAILS

Sigma Aldrich - 778842

Packaging
10, 50 mL in glass bottle