4-(trifluoromethoxy)benzene-1-thiol

• ChemBase ID: 9197
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: c1cc(ccc1S)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)S)(F)F
• InChI: InChI=1S/C7H5F3OS/c8-7(9,10)11-5-1-3-6(12)4-2-5/h1-4,12H
• InChIKey: JHVNSRJPBXPZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1-thiol
• IUPAC Traditional name: 4-(trifluoromethoxy)benzenethiol
• Synonyms: 4-(Trifluoromethoxy)thiophenol 95%; 4-(Trifluoromethoxy)thiophenol; 4-(Trifluoromethoxy)benzenethiol; 4-(Trifluoromethoxy)thiophenol; 4-(trifluoromethoxy)benzene-1-thiol; 4-(三氟甲氧基)苯硫酚

Database IDs

• CAS Number: 169685-29-4
• EC Number: 000-000-0
• MDL Number: MFCD00052312
• Beilstein Number: 7916918
• PubChem SID: 160972504
• PubChem CID: 2777360

CALCULATED PROPERTIES

• Acid pKa: 5.0060167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.930804
• LogD (pH = 7.4): 2.114001
• Log P: 3.4975646
• Molar Refractivity: 37.1381 cm^3
• Polarizability: 15.290319 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-66°C/15mm; 64-66°C/15mm
• Refractive Index: 1.4745; 1.4750

Safety Information

• Storage Warning: Air Sensitive; Harmful/Stench/Air Sensitive/Keep Cold; IRRITANT, AIR SENSITIVE, TOXIC, STENCH
• 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: 95%; TECH