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

• ChemBase ID: 180081
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: C(Cc1c(ccc(c1)Cl)Cl)O
• Canonical SMILES: OCCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H8Cl2O/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5,11H,3-4H2
• InChIKey: CQAXYYQCCIYTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1875-87-2
• PubChem SID: 164235991
• PubChem CID: 13480204

CALCULATED PROPERTIES

• Acid pKa: 15.769689
• 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: 18.320599 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true