(1S)-1-(2-fluoro-4-methoxyphenyl)ethan-1-ol

• ChemBase ID: 93085
• Molecular Formular: C9H11FO2
• Molecular Mass: 170.1808432
• Monoisotopic Mass: 170.07430781
• SMILES: O(c1cc(c(cc1)[C@H](C)O)F)C
• Canonical SMILES: COc1ccc(c(c1)F)[C@@H](O)C
• InChI: InChI=1S/C9H11FO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-6,11H,1-2H3/t6-/m0/s1
• InChIKey: SPUCRPMJCHQPRC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-fluoro-4-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-fluoro-4-methoxyphenyl)ethanol
• Synonyms: (1R)-1-(2-Fluoro-4-methoxyphenyl)ethan-1-ol

Database IDs

• PubChem SID: 162104881
• PubChem CID: 51342021

CALCULATED PROPERTIES

• Acid pKa: 14.424709
• 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: 16.83228 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant