2-[2-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 9174
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: c1ccc(c(c1)CC#N)OC(F)(F)F
• Canonical SMILES: N#CCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
• InChIKey: OIKWCWVMUBCXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 2-(Trifluoromethoxy)phenylacetonitrile 98%; 2-(Trifluoromethoxy)phenylacetonitrile; 2-(Trifluoromethoxy)phenylacetonitrile; 2-Trifluoromethoxybenzyl cyanide; 2-(三氟甲氧基)苯乙腈; 2-(三氟甲氧基)苯基乙腈

Database IDs

• CAS Number: 137218-25-8
• MDL Number: MFCD00236326
• PubChem SID: 24878643; 160972481
• PubChem CID: 2777321

CALCULATED PROPERTIES

• Acid pKa: 13.50242
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1000545
• LogD (pH = 7.4): 3.1000543
• Log P: 3.1000545
• Molar Refractivity: 39.4152 cm^3
• Polarizability: 15.803621 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222-223 °C(lit.); 222-223°C; 222-223°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.28; 1.28 g/mL at 25 °C(lit.); 1.280
• Refractive Index: 1.449; 1.4490; n20/D 1.449(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3OC6H4CH2CN

DETAILS

Sigma Aldrich - 542881

Packaging
1 g in glass bottle