1-azido-4-(trifluoromethoxy)benzene

• ChemBase ID: 136316
• Molecular Formular: C7H4F3N3O
• Molecular Mass: 203.1213696
• Monoisotopic Mass: 203.03064642
• SMILES: c1cc(ccc1N=[N+]=[N-])OC(F)(F)F
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3N3O/c8-7(9,10)14-6-3-1-5(2-4-6)12-13-11/h1-4H
• InChIKey: VECUNMGIOMEKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-azido-4-(trifluoromethoxy)benzene
• Synonyms: 1-Azido-4-(trifluoromethoxy) benzene solution

Database IDs

• CAS Number: 876012-82-7
• MDL Number: MFCD17677176
• Beilstein Number: 10425646
• PubChem SID: 162230586
• PubChem CID: 71309725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7106814
• LogD (pH = 7.4): 3.7106814
• Log P: 3.824727
• Molar Refractivity: 39.4159 cm^3
• Polarizability: 14.704439 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C

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: ≥97% (GC)
• Concentration: 0.25 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H4F3N3O