4-chloro-3-(trifluoromethoxy)phenol

• ChemBase ID: 288554
• Molecular Formular: C7H4ClF3O2
• Molecular Mass: 212.5536696
• Monoisotopic Mass: 211.98519171
• SMILES: Oc1ccc(Cl)c(OC(F)(F)F)c1
• Canonical SMILES: FC(Oc1cc(O)ccc1Cl)(F)F
• InChI: InChI=1S/C7H4ClF3O2/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3,12H
• InChIKey: ZLZLXAOLRWLDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethoxy)phenol
• IUPAC Traditional name: 4-chloro-3-(trifluoromethoxy)phenol
• Synonyms: 4-Chloro-3-(trifluoromethoxy)phenol; 4-Chloro-3-(trifluoromethoxy)phenol; 4-氯-3-三氟甲氧苯酚

Database IDs

• CAS Number: 886500-85-2
• EC Number: None
• MDL Number: MFCD06660247
• PubChem SID: 180674085
• PubChem CID: 17750695

CALCULATED PROPERTIES

• Acid pKa: 8.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.704666
• LogD (pH = 7.4): 3.6914728
• Log P: 3.7048368
• Molar Refractivity: 35.914 cm^3
• Polarizability: 15.032539 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%