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

• ChemBase ID: 138617
• Molecular Formular: C9H6F3NO3
• Molecular Mass: 233.1440496
• Monoisotopic Mass: 233.02997772
• SMILES: c1cc(ccc1/C=C/[N+](=O)[O-])OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)/C=C/[N+](=O)[O-])(F)F
• InChI: InChI=1S/C9H6F3NO3/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-13(14)15/h1-6H
• InChIKey: VQPCHPLGNGSFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206559-72-0
• MDL Number: MFCD00192357
• PubChem SID: 162232870; 24865743
• PubChem CID: 688234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5584595
• LogD (pH = 7.4): 3.5584595
• Log P: 3.5584595
• Molar Refractivity: 45.1186 cm^3
• Polarizability: 17.827093 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)

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: 99%
• Linear Formula: CF3OC6H4CH=CHNO2

DETAILS

Sigma Aldrich - 411337

Packaging
1 g in glass bottle