2,4-dichloro-1-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 90088
• Molecular Formular: C8H5Cl2NO2
• Molecular Mass: 218.0368
• Monoisotopic Mass: 216.96973377
• SMILES: [N+](=O)(/C=C/c1c(cc(cc1)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(8(10)5-7)3-4-11(12)13/h1-5H
• InChIKey: LIWIJBBAMBDXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18984-21-9
• MDL Number: MFCD00053063
• PubChem SID: 162076943; 24883174
• PubChem CID: 690125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3354373
• LogD (pH = 7.4): 3.3354373
• Log P: 3.3354373
• Molar Refractivity: 51.6579 cm^3
• Polarizability: 19.589115 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.); 121°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400
• GHS Precautionary statements: P273-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 - 642169

Packaging
1, 5 g in glass bottle