1-fluoro-2-(2-nitroethenyl)benzene

• ChemBase ID: 97110
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: Fc1c(cccc1)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C8H6FNO2/c9-8-4-2-1-3-7(8)5-6-10(11)12/h1-6H
• InChIKey: NKZSNHAEWKEFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(2-nitroethenyl)benzene
• Synonyms: 2-Fluoro-beta-nitrostyrene 98%; 1-(2-Fluorophenyl)-2-nitroethylene; 2-Fluoro-β-nitrostyrene; 1-(2-氟苯基)-2-硝基乙烯; 2-氟-β-硝基苯乙烯

Database IDs

• CAS Number: 399-25-7
• EC Number: 206-915-3
• MDL Number: MFCD09998083; MFCD00042451
• Beilstein Number: 2556034
• PubChem SID: 162083731; 24846360
• PubChem CID: 5383481

CALCULATED PROPERTIES

• H Acceptors: 2
• 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: 15.468822 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; 56-57°C

Safety Information

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

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C8H6FNO2