1-(3,4-dichlorophenyl)ethan-1-ol

• ChemBase ID: 260514
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: c1(cc(ccc1Cl)C(O)C)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C8H8Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5,11H,1H3
• InChIKey: VZTGSONNNMGQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)ethanol
• Synonyms: 1-(3,4-dichlorophenyl)ethan-1-ol

Database IDs

• CAS Number: 1475-11-2
• MDL Number: MFCD00021865
• PubChem SID: 164316424
• PubChem CID: 97899

CALCULATED PROPERTIES

• Acid pKa: 14.68345
• 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: 18.422173 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%