(1S)-1-(2,5-dichlorophenyl)ethan-1-ol

• ChemBase ID: 274971
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(c(ccc(c1)Cl)Cl)[C@@H](O)C
• Canonical SMILES: Clc1ccc(c(c1)[C@@H](O)C)Cl
• InChI: InChI=1S/C8H8Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: RDMKUSDLLGKMCK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,5-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,5-dichlorophenyl)ethanol
• Synonyms: (1S)-1-(2,5-dichlorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863674
• PubChem SID: 164330881
• PubChem CID: 6951755

CALCULATED PROPERTIES

• Acid pKa: 14.476009
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8305604
• LogD (pH = 7.4): 2.8305604
• Log P: 2.8305604
• Molar Refractivity: 46.9023 cm^3
• Polarizability: 18.395302 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%