1,3-dichloro-2-nitrobenzene

• ChemBase ID: 92915
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: [N+](=O)(c1c(cccc1Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: VITSNECNFNNVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-nitrobenzene
• IUPAC Traditional name: 2,6-dichloro-1-nitrobenzene
• Synonyms: 1,3-Dichloro-2-nitrobenzene; 2,6-Dichloronitrobenzene; 1,3-Dichloro-2-nitrobenzene; 1,3-Dichloro-2-nitro-benzene

Database IDs

• CAS Number: 601-88-7
• MDL Number: MFCD00456795
• PubChem SID: 162079613
• PubChem CID: 11759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1213193
• LogD (pH = 7.4): 3.1213193
• Log P: 3.1213193
• Molar Refractivity: 41.9881 cm^3
• Polarizability: 16.1689 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70°C
• Boiling Point: 130°C/8mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95+%; 97%