1-azido-3-(trifluoromethyl)benzene

• ChemBase ID: 143586
• Molecular Formular: C7H4F3N3
• Molecular Mass: 187.1219696
• Monoisotopic Mass: 187.0357318
• SMILES: c1cc(cc(c1)N=[N+]=[N-])C(F)(F)F
• Canonical SMILES: [N-]=[N+]=Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3N3/c8-7(9,10)5-2-1-3-6(4-5)12-13-11/h1-4H
• InChIKey: GIDLBMJGNCUXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-azido-3-(trifluoromethyl)benzene
• Synonyms: 1-azido-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)phenyl azide solution; m-Azido-α,α,α-trifluorotoluene solution; 1-Azido-3-(trifluoromethyl)benzene solution

Database IDs

• CAS Number: 22001-17-8
• MDL Number: MFCD11207355
• Beilstein Number: 2106914
• PubChem SID: 162237804
• PubChem CID: 12104056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1574183
• LogD (pH = 7.4): 3.1574183
• Log P: 3.2714639
• Molar Refractivity: 42.3193 cm^3
• Polarizability: 13.898815 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C
• Hydrophobicity(logP): 3.86

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: ≥95.0% (HPLC); 95%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H4F3N3

DETAILS

Sigma Aldrich - 779415

Application
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