3-(trifluoromethoxy)benzonitrile

• ChemBase ID: 9151
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: c1cc(cc(c1)C#N)OC(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H
• InChIKey: DCZAPXGEZYVQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-(trifluoromethoxy)benzonitrile
• Synonyms: 3-(Trifluoromethoxy)benzonitrile 97%; 3-(Trifluoromethoxy)benzonitrile; m-Trifluoromethoxybenzonitrile; 3-(Trifluoromethoxy)benzonitrile; 3-(三氟甲氧基)苯甲腈

Database IDs

• CAS Number: 52771-22-9
• MDL Number: MFCD00040959
• Beilstein Number: 7201089
• PubChem SID: 160972458
• PubChem CID: 142962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2604537
• LogD (pH = 7.4): 3.2604537
• Log P: 3.2604537
• Molar Refractivity: 34.8499 cm^3
• Polarizability: 14.150172 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.31
• Refractive Index: 1.45; 1.4500

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%