1,2-dichloro-4-(2-nitroethenyl)benzene

• ChemBase ID: 87635
• Molecular Formular: C8H5Cl2NO2
• Molecular Mass: 218.0368
• Monoisotopic Mass: 216.96973377
• SMILES: [N+](=O)(/C=C/c1cc(c(cc1)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(5-8(7)10)3-4-11(12)13/h1-5H
• InChIKey: XHGCFWXSHIHYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(2-nitroethenyl)benzene; 1,2-dichloro-4-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1,2-dichloro-4-(2-nitroethenyl)benzene; 1,2-dichloro-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 1,2-Dichloro-4-[(E)-2-nitroethenyl]benzene; trans-3,4-Dichloro-beta-nitrostyrene-98%; 1,2-dichloro-4-(2-nitrovinyl)benzene; trans-3,4-Dichloro-β-nitrostyrene; 1-(3,4-Dichlorophenyl)-2-nitroethene; 1-(3,4-Dichlorophenyl)-2-nitroethylene; 3,4-Dichloro-beta-nitrostyrene; 反-3,4-二氯-β-硝基苯乙烯; 3,4-二氯-β-硝基苯乙烯

Database IDs

• CAS Number: 18984-16-2
• EC Number: 000-000-0
• MDL Number: MFCD00052834
• Beilstein Number: 2211292
• PubChem SID: 24883173; 162074675
• PubChem CID: 5372259

CALCULATED PROPERTIES

• 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: 19.61029 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 90-95°C; 93-97 °C(lit.)

Safety Information

• Storage Warning: Very Toxic
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 50/53
• Safety Statements: 26-37; 36/37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H400
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98+%
• Linear Formula: Cl2C6H3CH=CHNO2

DETAILS

Sigma Aldrich - 642150

Packaging
5 g in glass bottle