3-fluoro-4-(trifluoromethoxy)benzonitrile

• ChemBase ID: 98994
• Molecular Formular: C8H3F4NO
• Molecular Mass: 205.1091328
• Monoisotopic Mass: 205.0150766
• SMILES: N#Cc1cc(c(cc1)OC(F)(F)F)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C8H3F4NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
• InChIKey: BMDFWWSJQONADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethoxy)benzonitrile
• Synonyms: 4-Cyano-alpha,alpha,alpha,2-tetrafluoroanisole; 3-Fluoro-4-(trifluoromethoxy)benzonitrile; 3-Fluoro-4-(trifluoromethoxy)benzonitrile; 3-氟-4-(三氟甲氧基)苯甲腈

Database IDs

• MDL Number: MFCD06660203
• PubChem SID: 162085296
• PubChem CID: 17750670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4031556
• LogD (pH = 7.4): 3.4031556
• Log P: 3.4031556
• Molar Refractivity: 35.0663 cm^3
• Polarizability: 14.084837 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4415

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%