2,5-bis(trifluoromethyl)benzonitrile

• ChemBase ID: 99577
• Molecular Formular: C9H3F6N
• Molecular Mass: 239.1172392
• Monoisotopic Mass: 239.01696842
• SMILES: FC(c1c(cc(cc1)C(F)(F)F)C#N)(F)F
• Canonical SMILES: N#Cc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F6N/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3H
• InChIKey: OMAYRCLGTUORSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)benzonitrile
• Synonyms: 2,5-Bis(trifluoromethyl)benzonitrile; 2,5-Bis(trifluoromethyl)benzonitrile; 2,5-二(三氟甲基)苯甲腈

Database IDs

• CAS Number: 51012-27-2
• MDL Number: MFCD03094423
• PubChem SID: 162085840
• PubChem CID: 2737810

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: 15.043313 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 194°C
• Refractive Index: 1.4210

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%