(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ol

• ChemBase ID: 167152
• Molecular Formular: C16H14Cl2O
• Molecular Mass: 293.18776
• Monoisotopic Mass: 292.04217043
• SMILES: [C@H]1(CCC(c2c1cccc2)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H14Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16,19H,6,8H2/t11-,16?/m0/s1
• InChIKey: GZQAUCBRPSENQB-CHPOKUKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: (4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
• Synonyms: (S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenol (Mixture of Diastereomers)

Database IDs

• CAS Number: 374777-87-4
• PubChem SID: 162261285
• PubChem CID: 9835729

CALCULATED PROPERTIES

• Acid pKa: 14.456788
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8236012
• LogD (pH = 7.4): 4.8236012
• Log P: 4.8236012
• Molar Refractivity: 79.3089 cm^3
• Polarizability: 30.848288 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D435860

Intermediate in the preparation of Sertraline analogs.