3-fluoro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 7420
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: c1c(c(ccc1C#N)C(F)(F)F)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H3F4N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H
• InChIKey: CFPNGJCBTZAVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 231953-38-1
• MDL Number: MFCD00236280
• PubChem SID: 160970727
• PubChem CID: 2737550

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: 13.270803 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C; 45-48°C
• Boiling Point: 194°C
• Hydrophobicity(logP): 2.601

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• 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%