(1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 268050
• Molecular Formular: C10H13ClO3
• Molecular Mass: 216.66142
• Monoisotopic Mass: 216.05532196
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)[C@@H](O)C
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H](O)C)Cl
• InChI: InChI=1S/C10H13ClO3/c1-6(12)7-4-8(11)10(14-3)5-9(7)13-2/h4-6,12H,1-3H3/t6-/m0/s1
• InChIKey: IMTBCHYABOCEOK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethanol
• Synonyms: (1S)-1-(5-chloro-2,4-dimethoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863715
• PubChem SID: 164323960
• PubChem CID: 25324350

CALCULATED PROPERTIES

• Acid pKa: 14.462432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9111732
• LogD (pH = 7.4): 1.9111732
• Log P: 1.9111732
• Molar Refractivity: 55.0239 cm^3
• Polarizability: 21.578754 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%