1,5-dichloro-2,3-dinitrobenzene

• ChemBase ID: 151374
• Molecular Formular: C6H2Cl2N2O4
• Molecular Mass: 236.99708
• Monoisotopic Mass: 235.93916191
• SMILES: c1c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H
• InChIKey: OBRJNJHIDOWUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28689-08-9
• EC Number: 249-157-9
• MDL Number: MFCD00013369
• PubChem SID: 162245528; 24859186
• PubChem CID: 120009

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: 18.26475 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98 °C(lit.)

Safety Information

• RTECS: CZ4904000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 319759

Packaging
5 g in glass bottle