1,2-dichloro-4-nitrobenzene

• ChemBase ID: 78502
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: Clc1c(ccc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: NTBYINQTYWZXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-nitrobenzene
• IUPAC Traditional name: 1,2-dichloro-4-nitrobenzene
• Synonyms: 4-Chloro-o-dichlorobenzene; asym.-Nitro-o-dichlorobenzene; 1,2-Dichloro-4-nitrobenzene; DCNB; 3,4-dichloronitrobenzene; 1,2-Dichloro-4-nitrobenzene; 3,4-Dichloronitrobenzene; 3,4-二氯硝基苯; 不对称硝基邻二氯苯; 1,2-二氯-4-硝基苯

Database IDs

• CAS Number: 99-54-7
• EC Number: 202-764-2
• MDL Number: MFCD00007207
• Beilstein Number: 1818163
• PubChem SID: 162043268; 24861969; 24894057; 24862165
• PubChem CID: 7443
• CHEMBL: 167468
• Chemspider ID: 21106095
• Wikipedia Title: 1,2-Dichloro-4-nitrobenzene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1213193
• LogD (pH = 7.4): 3.1213193
• Log P: 3.1213193
• Molar Refractivity: 41.9881 cm^3
• Polarizability: 16.13943 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: organic solvents
• Apperance: yellow needles
• Melting Point: 39.9°C; 39-41 °C; 39-41 °C(lit.); 39-43°C; 52.8-56 °C
• Boiling Point: 255-256 °C(lit.); 255-256°C; 263 °C
• Flash Point: 123°C(253°F); 124 °C; 255.2 °F
• Density: 1.4588 g/cm^3

Safety Information

• RTECS: CZ5250000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36-43; 22-68-51/53; R:22-36
• Safety Statements: 26-36/37; 36/37-61; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319; H341-H302-H411-H401
• GHS Precautionary statements: P280H-P273; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: Cl2C6H3NO2

DETAILS

MP Biomedicals - 05206098

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D68800

Packaging
1 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 35831

Legal Information
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