2-[2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 9323
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: c1(c(cccc1)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
• InChIKey: QXDCZSJGEUSERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3038-47-9
• EC Number: 221-239-9
• MDL Number: MFCD00001903
• Beilstein Number: 910055
• PubChem SID: 24853942; 160972630
• PubChem CID: 76435

CALCULATED PROPERTIES

• Acid pKa: 13.148851
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5467916
• LogD (pH = 7.4): 2.5467906
• Log P: 2.5467916
• Molar Refractivity: 42.3186 cm^3
• Polarizability: 15.012776 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C; 29-30°C; 32-35 °C(lit.); 34 - 35°C
• Boiling Point: 92°C/11mm; 92°C/11mm
• Flash Point: 192.2 °F; 89 °C; 89°C; 89°C(192°F)
• Refractive Index: 1.4630
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: 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: 20/21/22-36/37/38
• Safety Statements: 26-27-28-36/37/39; 26-36/37
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3C6H4CH2CN

DETAILS

Sigma Aldrich - 232955

Packaging
5 g in glass bottle