7-chloro-2,3-dihydro-1H-inden-4-ol

• ChemBase ID: 799584
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C1Cc2c(ccc(c2C1)O)Cl
• Canonical SMILES: Oc1ccc(c2c1CCC2)Cl
• InChI: InChI=1S/C9H9ClO/c10-8-4-5-9(11)7-3-1-2-6(7)8/h4-5,11H,1-3H2
• InChIKey: ATAJVFBUUIBIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1H-inden-4-ol
• IUPAC Traditional name: lanesta
• Synonyms: 7-chloro-2,3-dihydro-1H-inden-4-ol

Database IDs

• CAS Number: 145-94-8

CALCULATED PROPERTIES

• Acid pKa: 9.340526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2813485
• LogD (pH = 7.4): 3.2764869
• Log P: 3.2814107
• Molar Refractivity: 45.7249 cm^3
• Polarizability: 17.434189 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%