1,3-dichloro-2-nitrosobenzene

• ChemBase ID: 295860
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1cc(c(c(c1)Cl)N=O)Cl
• Canonical SMILES: O=Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-4-2-1-3-5(8)6(4)9-10/h1-3H
• InChIKey: ICYPOGVRNGUWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-nitrosobenzene
• IUPAC Traditional name: 1,3-dichloro-2-nitrosobenzene
• Synonyms: 1,3-Dichloro-2-nitrosobenzene; 2,6-二氯亚硝基苯

Database IDs

• CAS Number: 1194-66-7
• MDL Number: MFCD00051460
• PubChem SID: 180681391
• PubChem CID: 518463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2590432
• LogD (pH = 7.4): 3.2590432
• Log P: 3.2590432
• Molar Refractivity: 41.241 cm^3
• Polarizability: 15.249318 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%