4-chloro-7-hydroxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 799583
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C1C(=O)c2c(ccc(c2C1)Cl)O
• Canonical SMILES: O=C1CCc2c1c(O)ccc2Cl
• InChI: InChI=1S/C9H7ClO2/c10-6-2-4-8(12)9-5(6)1-3-7(9)11/h2,4,12H,1,3H2
• InChIKey: YVNMNVRDMWVUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-hydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-chloro-7-hydroxy-2,3-dihydroinden-1-one
• Synonyms: 4-chloro-7-hydroxy-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 81945-10-0

CALCULATED PROPERTIES

• Acid pKa: 8.049491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.785821
• LogD (pH = 7.4): 2.699942
• Log P: 2.7870355
• Molar Refractivity: 46.5114 cm^3
• Polarizability: 17.677998 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%