2-(trifluoromethyl)benzonitrile

• ChemBase ID: 9289
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: c1(c(cccc1)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
• InChIKey: SOZGHDCEWOLLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: A,A,A-trifluor-O-tolunitril
• Synonyms: 2-(Trifluoromethyl)benzonitrile; 2-(Trifluoromethyl)benzonitrile 98%; o-TRIFLUOROMETHYLBENZONITRILE; α,α,α-Trifluoro-o-tolunitrile; 2-(Trifluoromethyl)benzonitrile; 2-Cyanobenzotrifluoride; alpha,alpha,alpha-Trifluoro-o-tolunitrile; Benzonitrile, 2-(trifluoromethyl)-; α,α,α-三氟邻甲基苯甲腈; 2-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 447-60-9
• EC Number: 207-184-3
• MDL Number: MFCD00001791
• Beilstein Number: 2048152
• PubChem SID: 24853941; 160972596
• PubChem CID: 67972

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7071905
• LogD (pH = 7.4): 2.7071905
• Log P: 2.7071905
• Molar Refractivity: 37.7533 cm^3
• Polarizability: 13.353892 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-18°C; 18°C; 7.5 °C(lit.); 7.5°C
• Boiling Point: 204-206°C; 204-206°C
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.294; 1.294 g/mL at 25 °C(lit.)
• Refractive Index: 1.4632; n20/D 1.4632(lit.)

Safety Information

• Storage Warning: LACHRYMATOR; Lachrymatory
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 22-52/53; R:36/37/38
• Safety Statements: 26-36/37; 61; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-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 3276 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3C6H4CN

DETAILS

Sigma Aldrich - 232947

Packaging
5 g in glass bottle