1,3-dichloro-5-methoxy-2,4,6-trinitrobenzene

• ChemBase ID: 167084
• Molecular Formular: C7H3Cl2N3O7
• Molecular Mass: 312.02062
• Monoisotopic Mass: 310.93480481
• SMILES: c1(c(c(c(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])OC)[N+](=O)[O-])Cl
• Canonical SMILES: COc1c([N+](=O)[O-])c(Cl)c(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3Cl2N3O7/c1-19-7-5(11(15)16)2(8)4(10(13)14)3(9)6(7)12(17)18/h1H3
• InChIKey: CNNAAYAAYYSHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-methoxy-2,4,6-trinitrobenzene
• IUPAC Traditional name: 1,3-dichloro-5-methoxy-2,4,6-trinitrobenzene
• Synonyms: 1,3-Dichloro-5-methoxy-2,4,6-trinitrobenzene

Database IDs

• CAS Number: 50903-10-1
• PubChem SID: 162261217
• PubChem CID: 14794057

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8436165
• LogD (pH = 7.4): 2.8436165
• Log P: 2.8436165
• Molar Refractivity: 64.1049 cm^3
• Polarizability: 23.074776 Å^3
• Polar Surface Area: 146.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D435300

Trinitrobenzene derivatives.