2-[4-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 9168
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: c1c(ccc(c1)CC#N)OC(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
• InChIKey: LYFCAROXYJTUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 4-(Trifluoromethoxy)phenylacetonitrile; 4-(Trifluoromethoxy)phenylacetonitrile 98%; 4-(Trifluoromethoxy)phenylacetonitrile; 4-(Trifluoromethoxy)benzyl cyanide; 4-Trifluoromethoxybenzyl cyanide; 2-(4-(Trifluoromethoxy)phenyl)acetonitrile; [4-(trifluoromethoxy)phenyl]acetonitrile; 4-(三氟甲氧基)苯乙腈; 4-(三氟甲氧基)苯基乙腈

Database IDs

• CAS Number: 49561-96-8
• MDL Number: MFCD00061240
• Beilstein Number: 2643789
• PubChem SID: 24870641; 160972475
• PubChem CID: 142676

CALCULATED PROPERTIES

• Acid pKa: 14.070444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1000545
• LogD (pH = 7.4): 3.1000545
• Log P: 3.1000545
• Molar Refractivity: 39.4152 cm^3
• Polarizability: 15.80342 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C; 28-33°C; 30-33 °C(lit.); 30-33°C; 32 - 33°C
• Boiling Point: 96°C/3.75mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.280
• Refractive Index: 1.448; 1.4480
• Hydrophobicity(logP): 2.592

Safety Information

• Storage Warning: IRRITANT-HARMFUL, TOXIC; Toxic/Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3OC6H4CH2CN

DETAILS

Sigma Aldrich - 470147

Packaging
1, 5 g in glass bottle