1,2-dichloro-4,5-dinitrobenzene

• ChemBase ID: 148677
• Molecular Formular: C6H2Cl2N2O4
• Molecular Mass: 236.99708
• Monoisotopic Mass: 235.93916191
• SMILES: c1c(c(cc(c1Cl)Cl)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H2Cl2N2O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H
• InChIKey: IGSAVPVCQHAPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4,5-dinitrobenzene
• IUPAC Traditional name: 1,2-dichloro-4,5-dinitrobenzene
• Synonyms: 1,2-Dichloro-4,5-dinitrobenzene

Database IDs

• CAS Number: 6306-39-4
• MDL Number: MFCD00010865
• PubChem SID: 162242852; 24858088
• PubChem CID: 80565

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: 50.317 cm^3
• Polarizability: 18.262112 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °C(lit.)

Safety Information

• RTECS: CZ4900000
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H2(NO2)2

DETAILS

Sigma Aldrich - 300365

Packaging
5 g in glass bottle