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

• ChemBase ID: 294114
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: Clc1c(Cl)c(CCO)ccc1
• Canonical SMILES: OCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C8H8Cl2O/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3,11H,4-5H2
• InChIKey: FJJDHDLMGJKZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114686-85-0
• PubChem SID: 180679645
• PubChem CID: 2734759

CALCULATED PROPERTIES

• Acid pKa: 15.776493
• 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: 18.353266 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%