2-(3,5-dichlorophenyl)ethan-1-ol

• ChemBase ID: 180228
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1c(cc(cc1Cl)CCO)Cl
• Canonical SMILES: OCCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H8Cl2O/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5,11H,1-2H2
• InChIKey: HTPYSVJHLUKSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)ethanol
• Synonyms: 3,5-Dichlorophenethyl alcohol

Database IDs

• CAS Number: 93427-13-5
• PubChem SID: 164236138
• PubChem CID: 2758138

CALCULATED PROPERTIES

• Acid pKa: 15.832602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7026465
• LogD (pH = 7.4): 2.7026465
• Log P: 2.7026465
• Molar Refractivity: 47.2385 cm^3
• Polarizability: 18.32499 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true