4-chloro-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 270350
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c12c(=O)[nH][nH]c1cccc2Cl
• Canonical SMILES: Clc1cccc2c1c(=O)[nH][nH]2
• InChI: InChI=1S/C7H5ClN2O/c8-4-2-1-3-5-6(4)7(11)10-9-5/h1-3H,(H2,9,10,11)
• InChIKey: KLRONPGJZULTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 4-chloro-1,2-dihydroindazol-3-one
• Synonyms: 4-chloro-2,3-dihydro-1H-indazol-3-one

Database IDs

• MDL Number: MFCD08690100
• PubChem SID: 164326260
• PubChem CID: 24729196

CALCULATED PROPERTIES

• Acid pKa: 9.964135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2068734
• LogD (pH = 7.4): 2.2057264
• Log P: 2.206888
• Molar Refractivity: 43.5638 cm^3
• Polarizability: 15.521436 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%