4-(trifluoromethyl)benzonitrile

• ChemBase ID: 9313
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: c1(ccc(cc1)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
• InChIKey: DRNJIKRLQJRKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-(trifluoromethyl)benzonitrile
• Synonyms: 4-Cyanobenzotrifluoride; alpha,alpha,alpha-Trifluoro-p-tolunitrile; 4-(Trifluoromethyl)benzonitrile 98%; 4-(Trifluoromethyl)benzonitrile; α,α,α-Trifluoro-p-tolunitrile; 4-(Trifluoromethyl)benzonitrile; p-TRIFLUOROMETHYLBENZONITRILE; α,α,α-三氟对甲基苯甲腈; 4-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 455-18-5
• EC Number: 207-239-1
• MDL Number: MFCD00001826
• Beilstein Number: 2046478
• PubChem SID: 24851784; 160972620
• PubChem CID: 67995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7071905
• LogD (pH = 7.4): 2.7071905
• Log P: 2.7071905
• Molar Refractivity: 37.7533 cm^3
• Polarizability: 13.352704 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C; 37-38°C; 39-41 °C(lit.); 39-41°C; 40 - 41°C
• Boiling Point: 183-185°C; 79-81°C/20mm; 80-81 °C/20 mmHg(lit.); 80-81°C/20mm
• Flash Point: 161.6 °F; 71°C; 71°C(159°F); 72 °C
• Density: 1.278; 1.278 g/mL at 25 °C(lit.)
• Refractive Index: 1.4583; n20/D 1.4583(lit.)
• Hydrophobicity(logP): 2.458

Safety Information

• Storage Warning: Flammable/Harmful; LACHRYMATOR, TOXIC
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 1325; UN3439
• German water hazard class: 3
• Hazard Class: 4.1; 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22; 20/21/22-36/38; R:36/37/38
• Safety Statements: 26-36/37; 36/37; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H332; H331-H302-H312-H315-H319
• GHS Precautionary statements: P210-P280; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: CF3C6H4CN

DETAILS

MP Biomedicals - 05221575

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196681

Packaging
5, 25 g in glass bottle