1-chloro-4-(4-methylphenyl)phthalazine

• ChemBase ID: 233469
• Molecular Formular: C15H11ClN2
• Molecular Mass: 254.71424
• Monoisotopic Mass: 254.06107604
• SMILES: n1c(c2c(c(n1)Cl)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C15H11ClN2/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(16)18-17-14/h2-9H,1H3
• InChIKey: SBSCJEDEQMLKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-methylphenyl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(4-methylphenyl)phthalazine
• Synonyms: 1-Chloro-4-(p-tolyl)phthalazine; 1-Chloro-4-(4-methylphenyl)phthalazine; 1-chloro-4-(4-methylphenyl)phthalazine

Database IDs

• CAS Number: 76972-35-5
• MDL Number: MFCD00446456
• PubChem SID: 164289379
• PubChem CID: 6408759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.135986
• LogD (pH = 7.4): 4.1359987
• Log P: 4.135999
• Molar Refractivity: 75.8861 cm^3
• Polarizability: 30.82081 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C; 159-164°C
• Hydrophobicity(logP): 3.901

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 96%