4-nitro-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 139522
• Molecular Formular: C8H3F3N2O2
• Molecular Mass: 216.1168296
• Monoisotopic Mass: 216.01466201
• SMILES: c1cc(c(cc1C#N)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13(14)15/h1-3H
• InChIKey: AVSDRULQBQMLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-nitro-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-Nitro-3-(trifluoromethyl)benzonitrile; 4-硝基-3-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 320-36-5
• MDL Number: MFCD05664270
• PubChem SID: 162233770; 24881273
• PubChem CID: 14405753

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: 45.078 cm^3
• Polarizability: 15.5117235 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 590185

Packaging
5 g in glass bottle