2-nitro-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 6983
• Molecular Formular: C8H3F3N2O2
• Molecular Mass: 216.1168296
• Monoisotopic Mass: 216.01466201
• SMILES: O=[N+]([O-])c1c(C#N)ccc(c1)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
• InChIKey: BQCWLXXZTCLGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzonitrile
• Synonyms: 4-Cyano-3-nitrobenzotrifluoride; 2-Nitro-4-(trifluoromethyl)benzonitrile; 4-Cyano-3-nitrobenzotrifluoride; 2-Cyano-5-(trifluoromethyl)nitrobenzene; 2-Nitro-4-(trifluoromethyl)benzonitrile 99%; 2-Nitro-4-(trifluoroMethyl)benzonitrile; 2-硝基-4-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 778-94-9
• EC Number: 212-298-1
• MDL Number: MFCD00014684
• Beilstein Number: 1882259
• PubChem SID: 24859817; 160970290
• PubChem CID: 69902

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: 15.513851 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C; 44-45°C; 44-47 °C(lit.); 44-47°C
• Boiling Point: 156-158 °C/18 mmHg(lit.); 156-158°C/18mm; 156-158°C/18mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/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%; 99%
• Linear Formula: O2NC6H3(CF3)CN

DETAILS

Sigma Aldrich - 329835

Packaging
5 g in glass bottle