2,3,5-trifluorobenzonitrile

• ChemBase ID: 8172
• Molecular Formular: C7H2F3N
• Molecular Mass: 157.0926896
• Monoisotopic Mass: 157.01393373
• SMILES: c1(cc(c(c(c1)C#N)F)F)F
• Canonical SMILES: N#Cc1cc(F)cc(c1F)F
• InChI: InChI=1S/C7H2F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H
• InChIKey: MMPKVFQMDMBXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluorobenzonitrile
• IUPAC Traditional name: 2,3,5-trifluorobenzonitrile
• Synonyms: 2,3,5-Trifluorobenzonitrile 98%; 2,3,5-Trifluorobenzonitrile; 2,3,5-Trifluorobenzonitrile; 2,3,5-三氟苯甲腈

Database IDs

• CAS Number: 241154-09-6
• MDL Number: MFCD00083539
• PubChem SID: 160971479
• PubChem CID: 2776998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2574477
• LogD (pH = 7.4): 2.2574477
• Log P: 2.2574477
• Molar Refractivity: 32.4288 cm^3
• Polarizability: 11.492875 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.36
• Refractive Index: 1.4700

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: 98%