4-fluoro-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 7295
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: C(#N)c1cc(C(F)(F)F)c(F)cc1
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
• InChIKey: CQZQCORFYSSCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)benzonitrile
• Synonyms: alpha,alpha,alpha,4-Tetrafluoro-m-tolunitrile; 4-Fluoro-3-(trifluoromethyl)benzonitrile; 5-Cyano-2-fluorobenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)benzonitrile 97%; 4-Fluoro-3-(trifluoromethyl)benzonitrile; 4-氟-3-三氟甲基苯甲腈

Database IDs

• CAS Number: 67515-59-7
• MDL Number: MFCD00061284
• Beilstein Number: 1960344
• PubChem SID: 160970602
• PubChem CID: 144255

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: 13.270394 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69°C; 67-69°C; 68 - 69°C
• Boiling Point: 193-195°C; 194°C
• Hydrophobicity(logP): 2.601

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%