4-nitro-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 15065
• Molecular Formular: C8H3F3N2O2
• Molecular Mass: 216.1168296
• Monoisotopic Mass: 216.01466201
• SMILES: C(#N)c1c(cc([N+](=O)[O-])cc1)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)7-3-6(13(14)15)2-1-5(7)4-12/h1-3H
• InChIKey: AGKQJEFSEQHGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-nitro-2-(trifluoromethyl)benzonitrile
• Synonyms: 2-Cyano-5-nitrobenzotrifluoride; 4-Nitro-2-(trifluoromethyl)benzonitrile; 2-Cyano-5-nitrobenzotrifluoride; 4-Cyano-3-(trifluoromethyl)nitrobenzene; 4-Nitro-2-(trifluoromethyl)benzonitrile 98%; 4-Nitro-2-(trifluoromethyl)benzonitrile; 4-硝基-2-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 320-47-8
• MDL Number: MFCD01075729
• Beilstein Number: 2281014
• PubChem SID: 160978372; 24881023
• PubChem CID: 2775783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6471746
• LogD (pH = 7.4): 2.6471746
• Log P: 2.6471746
• Molar Refractivity: 44.0738 cm^3
• Polarizability: 15.511665 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.); 50-54°C; 50-54°C; 52-54°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H3(CF3)CN

DETAILS

Sigma Aldrich - 579955

Packaging
5 g in glass bottle