3-(trifluoromethoxy)benzene-1-thiol

• ChemBase ID: 12162
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: c1cc(cc(c1)S)OC(F)(F)F
• Canonical SMILES: Sc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H5F3OS/c8-7(9,10)11-5-2-1-3-6(12)4-5/h1-4,12H
• InChIKey: GEJGGOYNWFQKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzene-1-thiol
• IUPAC Traditional name: 3-(trifluoromethoxy)benzenethiol
• Synonyms: 3-(Trifluoromethoxy)thiophenol; 3-(Trifluoromethoxy)benzenethiol; 3-Thio-alpha,alpha,alpha-trifluoroanisole; 3-(Trifluoromethoxy)thiophenol 97%; 3-(Trifluoromethoxy)thiophenol; 3-(三氟甲氧基)苯硫酚

Database IDs

• CAS Number: 220239-66-7
• EC Number: 000-000-0
• MDL Number: MFCD01320799
• PubChem SID: 160975469
• PubChem CID: 2777357

CALCULATED PROPERTIES

• Acid pKa: 4.963068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.902598
• LogD (pH = 7.4): 2.1101708
• Log P: 3.4975646
• Molar Refractivity: 37.1381 cm^3
• Polarizability: 15.291979 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.477; 1.4770

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Toxic/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%