[2-methoxy-5-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 98398
• Molecular Formular: C9H9F3O3
• Molecular Mass: 222.1611696
• Monoisotopic Mass: 222.05037881
• SMILES: OCc1c(ccc(c1)OC(F)(F)F)OC
• Canonical SMILES: OCc1cc(ccc1OC)OC(F)(F)F
• InChI: InChI=1S/C9H9F3O3/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4,13H,5H2,1H3
• InChIKey: NXUXBQMYALBYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [2-methoxy-5-(trifluoromethoxy)phenyl]methanol
• Synonyms: [2-Methoxy-5-(trifluoromethoxy)phenyl]methanol; 2-Methoxy-5-(trifluoromethoxy)benzyl alcohol; 2-Methoxy-5-(trifluoromethoxy)benzyl alcohol; 2-甲氧基-5-(三氟甲氧基)苯甲醇

Database IDs

• CAS Number: 562840-50-0
• MDL Number: MFCD04115960
• PubChem SID: 162084835
• PubChem CID: 5011246

CALCULATED PROPERTIES

• Acid pKa: 14.570342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4793363
• LogD (pH = 7.4): 2.4793363
• Log P: 2.4793363
• Molar Refractivity: 42.4074 cm^3
• Polarizability: 17.348999 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98+%