2-chloro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 7441
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: c1cc(c(cc1C(F)(F)F)Cl)C#N
• Canonical SMILES: N#Cc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
• InChIKey: GEHMLBFNZKJDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)benzonitrile
• Synonyms: 2-Chloro-α,α,α-trifluoro-p-tolunitrile; 2-Chloro-4-trifluoromethylbenzonitrile; 2-Chloro-4-(trifluoromethyl)benzonitrile; 3-Chloro-4-cyanobenzotrifluoride; 3-Chloro-4-cyanobenzotrifluoride; 2-Chloro-4-(trifluoromethyl)benzonitrile 98%; 2-Chloro-4-(trifluoromethyl)benzonitrile; 2-氯-(4-三氟甲基)苯甲腈; 3-氯-4-氰基三氟甲苯; 2-氯-4-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 1813-33-8
• MDL Number: MFCD00084939
• PubChem SID: 160970748; 24880380
• PubChem CID: 2736476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3112352
• LogD (pH = 7.4): 3.3112352
• Log P: 3.3112352
• Molar Refractivity: 42.5581 cm^3
• Polarizability: 15.370651 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-83°C/8mm
• Boiling Point: 192-193 °C(lit.); 192-193°C; 192-193°C; 82-83°C/8mm
• Flash Point: >100°C; >104°C(220°F); 104 °C; 219.2 °F
• Density: 1.389; 1.389 g/mL at 25 °C(lit.)
• Refractive Index: 1.484; 1.4840; n20/D 1.4840(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Irritant/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CF3)CN

DETAILS

Sigma Aldrich - 567620

Packaging
1 g in glass bottle