1,5-dichloro-2,4-dinitrobenzene

• ChemBase ID: 90270
• Molecular Formular: C6H2Cl2N2O4
• Molecular Mass: 236.99708
• Monoisotopic Mass: 235.93916191
• SMILES: Clc1c(cc(c(c1)Cl)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Clc1cc(Cl)c(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
• InChIKey: ZPXDNSYFDIHPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2,4-dinitrobenzene
• IUPAC Traditional name: 1,5-dichloro-2,4-dinitrobenzene
• Synonyms: 1,3,-Dichloro-4,6-dinitrobenzene; 1,5-Dichloro-2,4-dinitrobenzene; 1,3-Dichloro-4,6-dinitrobenzene; 1,5-Dichloro-2,4-dinitrobenzene; 1,3-Dichloro-4,6-dinitrobenzene; 1,3-二氯-4,6-二硝基苯; 1,5-二氯-2,4-二硝基苯

Database IDs

• CAS Number: 3698-83-7
• EC Number: 223-027-1
• MDL Number: MFCD00024186
• Beilstein Number: 1685438
• PubChem SID: 162077102; 24873682
• PubChem CID: 77286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0613036
• LogD (pH = 7.4): 3.0613036
• Log P: 3.0613036
• Molar Refractivity: 48.3086 cm^3
• Polarizability: 18.288477 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.897081

PROPERTIES

Physical Property

• Melting Point: 101-104 °C(lit.); 101-104°C; 98-103°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Nature polluting (N); X
• UN Number: 3077; UN2811
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38-50/53; 50
• Safety Statements: 61; 9-26-36/37-57
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H331-H302-H312-H315-H319-H335-H400-H410; 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: Cl2C6H2(NO2)2

DETAILS

Sigma Aldrich - 513237

Packaging
5 g in glass bottle