1,3-dichloro-2-(2-nitroethenyl)benzene

• ChemBase ID: 73941
• Molecular Formular: C8H5Cl2NO2
• Molecular Mass: 218.0368
• Monoisotopic Mass: 216.96973377
• SMILES: [N+](=O)(/C=C/c1c(cccc1Cl)Cl)[O-]
• Canonical SMILES: Clc1cccc(c1/C=C/[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H
• InChIKey: VXNHQIKJDIOBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(2-nitroethenyl)benzene; 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1,3-dichloro-2-(2-nitroethenyl)benzene; 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-(2,6-Dichlorophenyl)-2-nitroethene; 1-(2,6-Dichlorophenyl)-2-nitroethylene; 2,6-Dichloro-beta-nitrostyrene; 1-(2,6-Dichlorophenyl)-2-nitroethylene 98%; 1,3-dichloro-2-(2-nitrovinyl)benzene; trans-2,6-Dichloro-β-nitrostyrene; 2,6-二氯-β-硝基苯乙烯; 反-2,6-二氯-β-硝基苯乙烯

Database IDs

• CAS Number: 120355-50-2; 22482-43-5
• EC Number: 000-000-0
• MDL Number: MFCD00024821
• Beilstein Number: 1960934
• PubChem SID: 24883172; 162038860
• PubChem CID: 5369223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3447373
• LogD (pH = 7.4): 3.3447373
• Log P: 3.3447373
• Molar Refractivity: 50.6537 cm^3
• Polarizability: 19.595432 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.); 64-65°C; 65°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-51/53
• Safety Statements: 26-36/37; 61
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH=CHNO2

DETAILS

Sigma Aldrich - 642142

Packaging
1 g in glass bottle