3-(trifluoromethyl)benzonitrile

• ChemBase ID: 70361
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: C(#N)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
• InChIKey: OGOBINRVCUWLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: A,A,A-trifluor-M-tolunitril
• Synonyms: 3-(Trifluoromethyl)benzonitrile; 3-Cyanobenzotrifluoride; alpha,alpha,alpha-Trifluoro-m-tolunitrile; 3-(Trifluoromethyl)benzonitrile 98%; m-TRIFLUOROMETHYLBENZONITRILE; α,α,α-Trifluoro-m-tolunitrile; 3-(Trifluoromethyl)benzonitrile; α,α,α-三氟间甲基苯甲腈; 间三氟甲基苯腈; 3-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 368-77-4
• EC Number: 206-711-4
• MDL Number: MFCD00001807
• Beilstein Number: 1868102
• PubChem SID: 162036081; 24850426
• PubChem CID: 67783

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: 13.352842 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14.5°C; 14-18°C; 16-20 °C(lit.)
• Boiling Point: 188-190°C; 189 °C(lit.); 189°C
• Flash Point: 161.6 °F; 72 °C; 72°C; 72°C(161°F)
• Density: 1.280; 1.281 g/mL at 25 °C(lit.); 1.2821
• Refractive Index: 1.4575; 1.4590; n20/D 1.4575(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Lachrymatory
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; R:36/37/38
• Safety Statements: 26-36/37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CF3C6H4CN

DETAILS

MP Biomedicals - 05219393

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 172901

Packaging
25 g in glass bottle