2-(3,4-dichlorophenyl)ethan-1-ol

• ChemBase ID: 69651
• Molecular Formular: C8H8Cl2O
• Molecular Mass: 191.05452
• Monoisotopic Mass: 189.99522024
• SMILES: C(Cc1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H8Cl2O/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5,11H,3-4H2
• InChIKey: GITOMJDYNUMCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)ethanol
• Synonyms: 2-(3,4-Dichlorophenyl)ethanol

Database IDs

• CAS Number: 35364-79-5
• MDL Number: MFCD00800673
• PubChem SID: 162035377
• PubChem CID: 244558

CALCULATED PROPERTIES

• Acid pKa: 15.853574
• 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: 18.350237 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%