(1S)-2-chloro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-ol

• ChemBase ID: 280573
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: c1c(ccc2c1CCCC2)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1ccc2c(c1)CCCC2)O
• InChI: InChI=1S/C12H15ClO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h5-7,12,14H,1-4,8H2/t12-/m1/s1
• InChIKey: VUPFABAOUOUMBR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-chloro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-chloro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
• Synonyms: (1S)-2-chloro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol

Database IDs

• MDL Number: MFCD09863628
• PubChem SID: 180666104
• PubChem CID: 25324266

CALCULATED PROPERTIES

• Acid pKa: 13.678586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3824072
• LogD (pH = 7.4): 3.382407
• Log P: 3.3824072
• Molar Refractivity: 59.3696 cm^3
• Polarizability: 22.919674 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.048

Product Information

• Purity: 95%