2-chloro-1,3-dinitrobenzene

• ChemBase ID: 293739
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: O=[N+](c1c(Cl)c([N+](=O)[O-])ccc1)[O-]
• Canonical SMILES: Clc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H
• InChIKey: BPPMIQPXQVIZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dinitrobenzene
• IUPAC Traditional name: benzene, 2-chloro-1,3-dinitro-
• Synonyms: 2-Chloro-1,3-dinitrobenzene; 1-Chloro-2,6-dinitrobenzene; 2,6-Dinitrochlorobenzene; 2-Chloro-1,3-dinitrobenzene; 2-氯-1,3-二硝基苯

Database IDs

• CAS Number: 606-21-3
• EC Number: 210-107-6
• MDL Number: MFCD00014689
• Beilstein Number: 522187
• Merck Index: 142137
• PubChem SID: 180679270
• PubChem CID: 11814

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.457259
• LogD (pH = 7.4): 2.457259
• Log P: 2.457259
• Molar Refractivity: 43.5038 cm^3
• Polarizability: 16.280142 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88°C
• Boiling Point: 315°C
• Density: 1.687

Safety Information

• RTECS: CZ0525500
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN3441
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H300-H310-H330-H373-H400-H410
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A

Product Information

• Purity: 98%; 98+%