1-chloro-4-methylphthalazine

• ChemBase ID: 16398
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(c(nnc1C)Cl)cccc2
• Canonical SMILES: Clc1nnc(c2c1cccc2)C
• InChI: InChI=1S/C9H7ClN2/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3
• InChIKey: IEDBAGGSOLFBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methylphthalazine
• IUPAC Traditional name: 1-chloro-4-methylphthalazine
• Synonyms: NSC 111227; 1-Chloro-4-methylphthalazine; 1-Chloro-4-methyl-phthalazine

Database IDs

• CAS Number: 19064-68-7
• MDL Number: MFCD00631939
• PubChem SID: 160979705
• PubChem CID: 269733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7206923
• LogD (pH = 7.4): 1.7208699
• Log P: 1.7208722
• Molar Refractivity: 50.6722 cm^3
• Polarizability: 19.768425 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Light Orange Cyrstalline Solid
• Melting Point: 122-123°C; 123 - 125°C
• Hydrophobicity(logP): 1.803

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%