1-chloro-4-methoxyphthalazine

• ChemBase ID: 12837
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1ccc2c(c1)c(nnc2OC)Cl
• Canonical SMILES: COc1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C9H7ClN2O/c1-13-9-7-5-3-2-4-6(7)8(10)11-12-9/h2-5H,1H3
• InChIKey: GWYZIDACSVOFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxyphthalazine
• IUPAC Traditional name: 1-chloro-4-methoxyphthalazine
• Synonyms: 1-Chloro-4-methoxy-phthalazine; 1-chloro-4-methoxyphthalazine

Database IDs

• CAS Number: 19064-71-2
• MDL Number: MFCD01849007
• PubChem SID: 160976144
• PubChem CID: 6401197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.026288
• LogD (pH = 7.4): 2.0262883
• Log P: 2.0262883
• Molar Refractivity: 52.8574 cm^3
• Polarizability: 20.521189 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.972

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%