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

• ChemBase ID: 252814
• Molecular Formular: C9H11FO2
• Molecular Mass: 170.1808432
• Monoisotopic Mass: 170.07430781
• SMILES: c1(cc(ccc1OC)C(O)C)F
• Canonical SMILES: COc1ccc(cc1F)C(O)C
• InChI: InChI=1S/C9H11FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6,11H,1-2H3
• InChIKey: ODTUZRZUBPCXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442708
• PubChem SID: 164308724
• PubChem CID: 16227443

CALCULATED PROPERTIES

• Acid pKa: 14.686295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6075017
• LogD (pH = 7.4): 1.6075017
• Log P: 1.6075017
• Molar Refractivity: 43.9723 cm^3
• Polarizability: 16.83279 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%