(1S)-5-chloro-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 281836
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c12c(ccc(c1)Cl)[C@H](CC2)O
• Canonical SMILES: Clc1ccc2c(c1)CC[C@@H]2O
• InChI: InChI=1S/C9H9ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,9,11H,1,4H2/t9-/m0/s1
• InChIKey: WDXUNFVYUDYDQA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-5-chloro-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: (1S)-5-chloro-2,3-dihydro-1H-inden-1-ol
• Synonyms: (1S)-5-chloro-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD14705987
• PubChem SID: 180667367
• PubChem CID: 15148409

CALCULATED PROPERTIES

• Acid pKa: 14.433255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.354165
• LogD (pH = 7.4): 2.3541648
• Log P: 2.354165
• Molar Refractivity: 45.2595 cm^3
• Polarizability: 17.523819 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%