1-fluoro-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 264084
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: [N+](=O)(/C=C/c1cc(F)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C8H6FNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
• InChIKey: NOXNBNYWEWJUTM-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1-fluoro-3-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-fluoro-3-[(E)-2-nitroethenyl]benzene

Database IDs

• MDL Number: MFCD00176732
• PubChem SID: 164319994
• PubChem CID: 5702506

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.27005
• LogD (pH = 7.4): 2.27005
• Log P: 2.27005
• Molar Refractivity: 42.2647 cm^3
• Polarizability: 15.467179 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%