1-fluoro-4-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 137067
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: c1cc(ccc1/C=C/[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(cc1)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+
• InChIKey: VRFSQVFSQAYHRU-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[(E)-2-nitroethenyl]benzene; 1-fluoro-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: styrene, p-fluoro-β-nitro-
• Synonyms: trans-4-Fluoro-β-nitrostyrene; 1-(4-Fluorophenyl)-2-nitroethylene; 4-Fluoro-β-nitrostyrene; 反式-4-氟-β-硝基苯乙烯; 1-(4-氟苯基)-2-硝基乙烯; 4-氟-β-硝基苯乙烯

Database IDs

• CAS Number: 5153-69-5; 706-08-1
• EC Number: 211-891-2
• MDL Number: MFCD00024824
• Beilstein Number: 2208372
• PubChem SID: 24846347; 162231332
• PubChem CID: 5381680

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: 15.466606 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102 °C

Safety Information

• RTECS: WL4810000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-41-52/53; 36/37/38
• Safety Statements: 26-36; 26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥98.5% (sum of isomers, GC); 99%
• Empirical Formula (Hill Notation): C8H6FNO2