3-chloro-4-(trifluoromethoxy)phenol

• ChemBase ID: 68911
• Molecular Formular: C7H4ClF3O2
• Molecular Mass: 212.5536696
• Monoisotopic Mass: 211.98519171
• SMILES: c1(cc(c(cc1)OC(F)(F)F)Cl)O
• Canonical SMILES: Oc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H4ClF3O2/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3,12H
• InChIKey: ZDKAPCMMTRJKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)phenol
• Synonyms: 3-Chloro-4-(trifluoromethoxy)phenol; 2-Chloro-4-hydroxy-alpha,alpha,alpha-trifluoroanisole; 2-Chloro-4-hydroxyphenyl trifluoromethyl ether; 2-Chloro-3-amino-4-methyl pyridine; 3-Chloro-4-trifluoromethoxyphenol

Database IDs

• CAS Number: 1000339-94-5
• MDL Number: MFCD04972754
• PubChem SID: 162034641
• PubChem CID: 40427108

CALCULATED PROPERTIES

• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.968847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7046902
• LogD (pH = 7.4): 3.6933424
• Log P: 3.7048368
• Molar Refractivity: 35.914 cm^3
• Polarizability: 15.039282 Å^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%