2,4-difluoro-1-(2-nitroethenyl)benzene

• ChemBase ID: 266987
• Molecular Formular: C8H5F2NO2
• Molecular Mass: 185.1276064
• Monoisotopic Mass: 185.02883485
• SMILES: [N+](=O)(/C=C/c1c(cc(cc1)F)F)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(cc1F)F
• InChI: InChI=1S/C8H5F2NO2/c9-7-2-1-6(8(10)5-7)3-4-11(12)13/h1-5H
• InChIKey: CLHDUGLTLZYKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-(2-nitroethenyl)benzene
• IUPAC Traditional name: 2,4-difluoro-1-(2-nitroethenyl)benzene
• Synonyms: 2,4-difluoro-1-(2-nitroethenyl)benzene

Database IDs

• MDL Number: MFCD01317620
• PubChem SID: 164322897
• PubChem CID: 47002892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.412752
• LogD (pH = 7.4): 2.412752
• Log P: 2.412752
• Molar Refractivity: 42.4811 cm^3
• Polarizability: 15.285296 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%