1-(2,6-dichlorophenyl)ethan-1-ol

• ChemBase ID: 302283
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: CC(c1c(cccc1Cl)Cl)O
• Canonical SMILES: CC(c1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C8H8Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3
• InChIKey: VUSOJMQVQGKPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)ethanol
• Synonyms: 2,6-Dichloro-alpha-methylbenzyl alcohol; 2,6-Dichlorophenyl methyl carbinol; 1-(2,6-Dichlorophenyl)ethanol; 1-(2,6-二氯苯基)乙醇

Database IDs

• CAS Number: 53066-19-6
• EC Number: 258-340-2
• MDL Number: MFCD00016853
• Beilstein Number: 3243202

CALCULATED PROPERTIES

• Acid pKa: 14.34057
• 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: 18.406279 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118°C/4mm
• Refractive Index: 1.5670

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%