3-chloro-6-(4-methylphenyl)pyridazine

• ChemBase ID: 79874
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: n1nc(ccc1c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1ccc(nn1)Cl
• InChI: InChI=1S/C11H9ClN2/c1-8-2-4-9(5-3-8)10-6-7-11(12)14-13-10/h2-7H,1H3
• InChIKey: MCDSGZGKYCPLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-methylphenyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-methylphenyl)pyridazine
• Synonyms: 3-Chloro-6-(4-methylphenyl)pyridazine; 3-Chloro-6-(p-tolyl)pyridazine; 3-Chloro-6-(4-methylphenyl)pyridazine; 3-氯-6-对甲苯基-哒嗪

Database IDs

• CAS Number: 2165-06-2
• MDL Number: MFCD00218495
• PubChem SID: 162044637
• PubChem CID: 2775558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1465192
• LogD (pH = 7.4): 3.1465223
• Log P: 3.1465223
• Molar Refractivity: 59.4359 cm^3
• Polarizability: 23.217388 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.128
• Hydrophobicity(logP): 2.713

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: 95%; 95+%; 99%