(1E)-3,3,3-trifluoro-1-nitroprop-1-ene

• ChemBase ID: 255816
• Molecular Formular: C3H2F3NO2
• Molecular Mass: 141.0486896
• Monoisotopic Mass: 141.00376297
• SMILES: [N+](=O)(/C=C/C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/C(F)(F)F
• InChI: InChI=1S/C3H2F3NO2/c4-3(5,6)1-2-7(8)9/h1-2H/b2-1+
• InChIKey: FCKHHHXXJZMXBH-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-3,3,3-trifluoro-1-nitroprop-1-ene
• IUPAC Traditional name: (1E)-3,3,3-trifluoro-1-nitroprop-1-ene
• Synonyms: (1E)-3,3,3-trifluoro-1-nitroprop-1-ene

Database IDs

• MDL Number: MFCD07780091
• PubChem SID: 164311726
• PubChem CID: 5908742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2752712
• LogD (pH = 7.4): 1.2752712
• Log P: 1.2752712
• Molar Refractivity: 22.8858 cm^3
• Polarizability: 7.942798 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -1.341

Product Information

• Purity: 95%