2-[3-(trifluoromethyl)phenoxy]acetonitrile

• ChemBase ID: 42012
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: c1cc(cc(c1)C(F)(F)F)OCC#N
• Canonical SMILES: N#CCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2
• InChIKey: UGZFDPFADQHEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]acetonitrile
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]acetonitrile; 3-(Trifluoromethyl)phenoxyacetonitrile 97%; 3-(Trifluoromethyl)phenoxyacetonitrile; 3-(三氟甲基)苯氧基乙腈

Database IDs

• CAS Number: 2145-31-5
• MDL Number: MFCD00052929
• Beilstein Number: 2103990
• PubChem SID: 162046775
• PubChem CID: 137446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.229355
• LogD (pH = 7.4): 2.229355
• Log P: 2.229355
• Molar Refractivity: 43.5588 cm^3
• Polarizability: 15.789694 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84 °C @ 0 mBar; 82-84°C/0.5mm; 82-84°C/0.5mm; 84°C/0.5mm
• Refractive Index: 1.461; 1.4610

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• 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: >95%; 98%