2-fluoro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 7408
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: Fc1cc(ccc1C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
• InChIKey: JLTYVTXTSOYXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)benzonitrile
• Synonyms: alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrile; 4-Cyano-3-fluorobenzotrifluoride; 2-Fluoro-4-(trifluoromethyl)benzonitrile 97%; 2-Fluoro-4-(trifluoromethyl)benzonitrile; α,α,α,2-Tetrafluoro-p-tolunitrile; 2-Fluoro-4-(trifluoromethyl)benzonitrile; 2-氟-4-(三氟甲基)苯甲腈; α,α,α,2-四氟-对甲苯腈; 2-氟-4-三氟甲基苯甲腈

Database IDs

• CAS Number: 146070-34-0
• EC Number: 000-000-0
• MDL Number: MFCD00061279
• Beilstein Number: 8313354
• PubChem SID: 160970715; 24860331
• PubChem CID: 518973

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: 13.272232 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-180°C; 178-180°C
• Flash Point: 168.8 °F; 75°C; 75°C(167°F); 76 °C
• Density: 1.358; 1.358 g/mL at 25 °C(lit.)
• Refractive Index: 1.446; 1.4460; n20/D 1.446(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45; 9-26-36/37
• 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-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• 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 - 335606

Packaging
1 g in glass bottle