2-[3-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 9324
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: c1(cc(ccc1)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
• InChIKey: JOIYKSLWXLFGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: m-Trifluoromethylbenzyl cyanide; 3-(Trifluoromethyl)phenylacetonitrile; 3-(Trifluoromethyl)benzyl cyanide; 3-(Cyanomethyl)benzotrifluoride; 3-(Trifluoromethyl)phenylacetonitrile 97%; 3-(Trifluoromethyl)phenylacetonitrile; 3-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 2338-76-3
• EC Number: 219-053-8
• MDL Number: MFCD00001913
• Beilstein Number: 909640
• PubChem SID: 24851897; 160972631
• PubChem CID: 75360

CALCULATED PROPERTIES

• Acid pKa: 13.757355
• 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

• Boiling Point: 92-93 °C/4 mmHg(lit.); 92-93°C/4mm; 92-93°C/4mm; 93°C/4mm
• Flash Point: >100°C(212°F); 120.2 °F; 49 °C; 49°C
• Density: 1.187; 1.187 g/mL at 25 °C(lit.)
• Refractive Index: 1.456; 1.4565; 1.4590; n20/D 1.4565(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; TOXIC
• RTECS: CY1820000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN3276
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 20/21/22-36/37/38
• Safety Statements: 16-26-27-36/37/39; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4CH2CN

DETAILS

Sigma Aldrich - 199192

Packaging
10, 50 g in glass bottle