3,6-dichloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

• ChemBase ID: 302410
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: C1CC2CCC1c1c2c(nnc1Cl)Cl
• Canonical SMILES: Clc1nnc(c2c1C1CCC2CC1)Cl
• InChI: InChI=1S/C10H10Cl2N2/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)14-13-9/h5-6H,1-4H2
• InChIKey: GZIFYLGNTOAIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-4,5-diazatricyclo[6.2.2.0^2,^7]dodeca-2(7),3,5-triene
• IUPAC Traditional name: 3,6-dichloro-4,5-diazatricyclo[6.2.2.0^2,^7]dodeca-2(7),3,5-triene
• Synonyms: 1,4-Dichloro-5,6,7,8-tetrahydro-5,8-ethanophthalazine; 1,4-二氯-5,6,7,8-四氢-5,8-乙烷酞嗪

Database IDs

• CAS Number: 202823-67-4
• EC Number: 000-000-0
• MDL Number: MFCD01075667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9868135
• LogD (pH = 7.4): 2.9868135
• Log P: 2.9868135
• Molar Refractivity: 60.2738 cm^3
• Polarizability: 21.930426 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-211°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: 97%