2-fluoro-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 7551
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: Fc1ccc(cc1C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChIKey: LCLVMSCLLULGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethyl)benzonitrile
• Synonyms: alpha,alpha,alpha,6-Tetrafluoro-m-tolunitrile; 2-Fluoro-5-(trifluoromethyl)benzonitrile; 2-Fluoro-5-(trifluoromethyl)benzonitrile; 3-Cyano-4-fluorobenzotrifluoride; 3-Cyano-alpha,alpha,alpha,4-tetrafluorotoluene; 2-Fluoro-5-(trifluoromethyl)benzonitrile 97%; 2-Fluoro-5-trifluoromethylbenzonitrile; 2-氟-5-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 4088-84-0
• MDL Number: MFCD00061280
• Beilstein Number: 2616671
• PubChem SID: 160970858
• PubChem CID: 521016

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: 13.272421 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-187°C; 185-187°C; 186°C
• Refractive Index: 1.446; 1.4460
• Hydrophobicity(logP): 2.601

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3276
• 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%