1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethan-1-ol

• ChemBase ID: 296732
• Molecular Formular: C10H11F3O3
• Molecular Mass: 236.1877496
• Monoisotopic Mass: 236.06602887
• SMILES: CC(c1cc(ccc1OC)OC(F)(F)F)O
• Canonical SMILES: COc1ccc(cc1C(O)C)OC(F)(F)F
• InChI: InChI=1S/C10H11F3O3/c1-6(14)8-5-7(16-10(11,12)13)3-4-9(8)15-2/h3-6,14H,1-2H3
• InChIKey: DKUPMKWSJITPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanol
• Synonyms: 1-[2-Methoxy-5-(trifluoromethoxy)phenyl]ethanol; 1-[2-甲氧基-5-(三氟甲氧基)苯基]乙醇

Database IDs

• CAS Number: 468074-91-1
• MDL Number: MFCD08062374
• PubChem SID: 180682263
• PubChem CID: 18542515

CALCULATED PROPERTIES

• Acid pKa: 14.436282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8959115
• LogD (pH = 7.4): 2.8959115
• Log P: 2.8959115
• Molar Refractivity: 46.8262 cm^3
• Polarizability: 19.134602 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%