3,4,5-trifluorobenzonitrile

• ChemBase ID: 8193
• Molecular Formular: C7H2F3N
• Molecular Mass: 157.0926896
• Monoisotopic Mass: 157.01393373
• SMILES: C(#N)c1cc(F)c(F)c(F)c1
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
• InChIKey: XFKYJMGXZXJYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzonitrile
• IUPAC Traditional name: 3,4,5-trifluorobenzonitrile
• Synonyms: 3,4,5-Trifluorobenzonitrile 99%; 3,4,5-Trifluorobenzonitrile; 3,4,5-Trifluorobenzonitrile; 3,4,5-三氟苯腈; 3,4,5-三氟苯甲腈

Database IDs

• CAS Number: 134227-45-5
• MDL Number: MFCD00074948
• Beilstein Number: 7702244
• PubChem SID: 160971500; 24859997
• PubChem CID: 593814

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: 11.488888 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C; 44-47°C; 45-47 °C(lit.); 45-47°C
• Boiling Point: 72-73 °C/10 mmHg(lit.); 72-73°C/10mm; 72-73°C/10mm
• Flash Point: 143.6 °F; 62 °C; 62°C; 62°C(143°F)
• Hydrophobicity(logP): 1.864

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: Flammable (F); X
• UN Number: 1325; UN3439
• German water hazard class: 3
• Hazard Class: 4.1; 6.1
• Packing Group: 2; III
• Risk Statements: 11; 20/21/22-36/37/38
• Safety Statements: 16-33; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P210; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: F3C6H2CN

DETAILS

Sigma Aldrich - 331732

Packaging
1 g in glass bottle