2-(3-chlorophenoxy)ethan-1-ol

• ChemBase ID: 286406
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: c1c(Cl)cccc1OCCO
• Canonical SMILES: OCCOc1cccc(c1)Cl
• InChI: InChI=1S/C8H9ClO2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,10H,4-5H2
• InChIKey: GARMQVNIPCKVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-chlorophenoxy)ethanol
• Synonyms: 2-(3-chlorophenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD06200788
• PubChem SID: 180671937
• PubChem CID: 80270

CALCULATED PROPERTIES

• Acid pKa: 15.102172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7295172
• LogD (pH = 7.4): 1.7295172
• Log P: 1.7295172
• Molar Refractivity: 43.6183 cm^3
• Polarizability: 17.196423 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%