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

• ChemBase ID: 9573
• Molecular Formular: C8H5ClFNO2
• Molecular Mass: 201.5822032
• Monoisotopic Mass: 200.99928431
• SMILES: C(=C\[N+](=O)[O-])/c1c(Cl)cccc1F
• Canonical SMILES: [O-][N+](=O)/C=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C8H5ClFNO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H/b5-4+
• InChIKey: JCIAIKBVPVMTBD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-[(E)-2-nitroethenyl]benzene; 1-chloro-3-fluoro-2-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-[(E)-2-nitroethenyl]benzene; 1-chloro-3-fluoro-2-(2-nitroethenyl)benzene
• Synonyms: 1-(2-Chloro-6-fluorophenyl)-2-nitroethene; 1-(2-Chloro-6-fluorophenyl)-2-nitroethylene 97%; 1-(2-Chloro-6-fluorophenyl)-2-nitroethylene; 2-Chloro-6-fluoro-beta-nitrostyrene; 2-氯-6-氟-β-硝基苯乙烯

Database IDs

• CAS Number: 116272-78-7; 60610-68-6
• MDL Number: MFCD09998042; MFCD00053064
• PubChem SID: 160972880
• PubChem CID: 688241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8833947
• LogD (pH = 7.4): 2.8833947
• Log P: 2.8833947
• Molar Refractivity: 46.0653 cm^3
• Polarizability: 17.434277 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C; 63°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%