3-chloro-5-(trifluoromethoxy)phenol

• ChemBase ID: 296980
• Molecular Formular: C7H4ClF3O2
• Molecular Mass: 212.5536696
• Monoisotopic Mass: 211.98519171
• SMILES: c1c(cc(cc1OC(F)(F)F)Cl)O
• Canonical SMILES: Oc1cc(cc(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H4ClF3O2/c8-4-1-5(12)3-6(2-4)13-7(9,10)11/h1-3,12H
• InChIKey: GDQVMGRMDBOXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethoxy)phenol
• IUPAC Traditional name: 3-chloro-5-(trifluoromethoxy)phenol
• Synonyms: 3-Chloro-5-(trifluoromethoxy)phenol, JRD; 3-氯-5-(三氟甲氧基)苯酚, JRD

Database IDs

• MDL Number: MFCD09832330
• PubChem SID: 180682511
• PubChem CID: 46737653

CALCULATED PROPERTIES

• Acid pKa: 8.604665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7044978
• LogD (pH = 7.4): 3.6787214
• Log P: 3.7048368
• Molar Refractivity: 35.914 cm^3
• Polarizability: 15.023265 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4702

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%