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

• ChemBase ID: 280571
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: c1c(ccc2c1CCC2)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1ccc2c(c1)CCC2)O
• InChI: InChI=1S/C11H13ClO/c12-7-11(13)10-5-4-8-2-1-3-9(8)6-10/h4-6,11,13H,1-3,7H2/t11-/m1/s1
• InChIKey: PESXDVYIZJDOIJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863627
• PubChem SID: 180666102
• PubChem CID: 25324264

CALCULATED PROPERTIES

• Acid pKa: 13.678349
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9378386
• LogD (pH = 7.4): 2.9378383
• Log P: 2.9378386
• Molar Refractivity: 54.7686 cm^3
• Polarizability: 21.079416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%