2-[4-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 9281
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: c1(ccc(cc1)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
• InChIKey: QNKOCFJZJWOXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 4-(Trifluoromethyl)phenylacetonitrile; 4-(Trifluoromethyl)benzyl cyanide; 4-(Cyanomethyl)benzotrifluoride; 4-(Trifluoromethyl)phenylacetonitrile 98%; 4-(Trifluoromethyl)phenylacetonitrile; p-Trifluoromethylbenzyl cyanide; 4-(三氟甲基)苯乙腈; 4-(三氟甲基)苯基乙腈

Database IDs

• CAS Number: 2338-75-2
• EC Number: 219-052-2
• MDL Number: MFCD00001921
• Beilstein Number: 909641
• PubChem SID: 160972588; 24853943
• PubChem CID: 75359

CALCULATED PROPERTIES

• Acid pKa: 14.064962
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5467916
• LogD (pH = 7.4): 2.5467913
• Log P: 2.5467916
• Molar Refractivity: 42.3186 cm^3
• Polarizability: 15.012769 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47°C; 43-49°C; 45-47°C; 47-49 °C(lit.)
• Boiling Point: 131-132 °C/20 mmHg(lit.); 131-132°C/20mm; 131-132°C/20mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.23; 1.230

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CF3C6H4CH2CN

DETAILS

Sigma Aldrich - 232963

Packaging
1, 5 g in glass bottle