3,5-bis(trifluoromethyl)benzonitrile

• ChemBase ID: 9536
• Molecular Formular: C9H3F6N
• Molecular Mass: 239.1172392
• Monoisotopic Mass: 239.01696842
• SMILES: FC(F)(F)c1cc(C(F)(F)F)cc(c1)C#N
• Canonical SMILES: N#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
• InChIKey: CZKHHAOIHXHOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzonitrile
• Synonyms: 3,5-Bis(trifluoromethyl)benzonitrile; 3,5-Bis(trifluoromethyl)benzonitrile 97%; 3,5-Bis(trifluoromethyl)benzonitrile; 3,5-双(三氟甲基)苄腈; 3,5-双(三氟甲基)苯甲腈

Database IDs

• CAS Number: 27126-93-8
• EC Number: 248-240-7
• MDL Number: MFCD00000379
• Beilstein Number: 3552650
• PubChem SID: 160972843; 24853960
• PubChem CID: 96746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.585039
• LogD (pH = 7.4): 3.585039
• Log P: 3.585039
• Molar Refractivity: 43.727 cm^3
• Polarizability: 15.042359 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16°C; 16-20°C
• Boiling Point: 154-156°C; 155°C
• Flash Point: 163.4 °F; 72°C; 72°C(161°F); 73 °C
• Density: 1.42; 1.42 g/mL at 25 °C(lit.); 1.420; 1.421
• Refractive Index: 1.4175; n20/D 1.4175(lit.)
• Hydrophobicity(logP): 3.341

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful
• 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: 23-26-28-37/39; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H335-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-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: 95%; 97%; 98%
• Linear Formula: (CF3)2C6H3CN