1-(3-chloro-4-methoxyphenyl)ethan-1-ol

• ChemBase ID: 270151
• Molecular Formular: C9H11ClO2
• Molecular Mass: 186.63544
• Monoisotopic Mass: 186.04475727
• SMILES: c1(cc(ccc1OC)C(O)C)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(O)C
• InChI: InChI=1S/C9H11ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6,11H,1-2H3
• InChIKey: NVMUIQOGSCVYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)ethanol
• Synonyms: 1-(3-chloro-4-methoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD12786788
• PubChem SID: 164326061
• PubChem CID: 21573820

CALCULATED PROPERTIES

• Acid pKa: 14.730589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0688446
• LogD (pH = 7.4): 2.0688446
• Log P: 2.0688446
• Molar Refractivity: 48.5607 cm^3
• Polarizability: 19.041107 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%