1-(2-nitroethenyl)-4-(trifluoromethyl)benzene

• ChemBase ID: 151142
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: c1cc(ccc1/C=C/[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)/C=C/[N+](=O)[O-])(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-7(2-4-8)5-6-13(14)15/h1-6H
• InChIKey: CATQYSSYYQMLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
• Synonyms: β-Nitro-4-(trifluoromethyl)styrene; 1-(2-nitroethenyl)-4-(trifluoromethyl)benzene; β-硝基-4-(三氟甲基)苯乙烯

Database IDs

• CAS Number: 99696-01-2
• MDL Number: MFCD00192359
• PubChem SID: 162245300
• PubChem CID: 688232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0051966
• LogD (pH = 7.4): 3.0051966
• Log P: 3.0051966
• Molar Refractivity: 48.022 cm^3
• Polarizability: 17.030357 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 94-96 °C(lit.)
• Hydrophobicity(logP): 3.102

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CF3C6H4CH=CHNO2