4-chloro-1,2-dihydrophthalazin-1-one

• ChemBase ID: 79493
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c(c2ccccc2c(=O)[nH]1)Cl
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)Cl
• InChI: InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
• InChIKey: QCKGMJDOJRNSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-chloro-2H-phthalazin-1-one
• Synonyms: 4-chloro-1,2-dihydrophthalazin-1-one; 1-Chlorophthalazin-4-one; 4-Chlorophthalazin-1(2H)-one; 1-氯酞嗪-4-酮

Database IDs

• CAS Number: 2257-69-4
• MDL Number: MFCD00102192
• PubChem SID: 162044256
• PubChem CID: 2775142

CALCULATED PROPERTIES

• Acid pKa: 10.807341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4682972
• LogD (pH = 7.4): 1.4681486
• Log P: 1.4682992
• Molar Refractivity: 46.7082 cm^3
• Polarizability: 16.882257 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274°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%; 98%