4-chlorophthalazin-1-ol

• ChemBase ID: 308096
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1nc(c2c(c1Cl)cccc2)O
• Canonical SMILES: Clc1nnc(c2c1cccc2)O
• 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-chlorophthalazin-1-ol
• IUPAC Traditional name: 4-chlorophthalazin-1-ol
• Synonyms: 4-chloro-1-phthalazinol

Database IDs

• CAS Number: 2257-69-4
• MDL Number: MFCD06149916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8771504
• LogD (pH = 7.4): 1.6787974
• Log P: 1.8803942
• Molar Refractivity: 48.3751 cm^3
• Polarizability: 18.608831 Å^3
• Polar Surface Area: 46.01 Å^2