2-fluoro-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 7635
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: Fc1cccc(c1C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3F4N/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-3H
• InChIKey: OGQYJDHTHFAPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)benzonitrile
• Synonyms: α,α,α,6-Tetrafluoro-o-tolunitrile; 2-Fluoro-6-(trifluoromethyl)benzonitrile; alpha,alpha,alpha,6-Tetrafluoro-o-tolunitrile; 2-Fluoro-6-trifluoroMethylbenzonitrile; 2-Fluoro-6-(trifluoromethyl)benzonitrile; 2-Cyano-3-fluorobenzotrifluoride; 2-Fluoro-6-(trifluoromethyl)benzonitrile 97%; α,α,α,6-四氟-邻甲苯腈; 2-氟-6-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 133116-83-3
• EC Number: 000-000-0
• MDL Number: MFCD00061153
• Beilstein Number: 4312131
• PubChem SID: 24860329; 160970942
• PubChem CID: 145613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8498924
• LogD (pH = 7.4): 2.8498924
• Log P: 2.8498924
• Molar Refractivity: 37.9697 cm^3
• Polarizability: 13.273395 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C; 26-28°C
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• Density: 1.373; 1.373 g/mL at 25 °C(lit.)
• Refractive Index: 1.452; 1.4520; n20/D 1.452(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• 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; 9-23-26-36/37
• 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: 97%; 98%
• Linear Formula: CF3C6H3(F)CN

DETAILS

Sigma Aldrich - 335592

Packaging
1 g in glass bottle