3-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 9296
• Molecular Formular: C7H5F3S
• Molecular Mass: 178.1748096
• Monoisotopic Mass: 178.00640582
• SMILES: FC(F)(F)c1cc(S)ccc1
• Canonical SMILES: Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F3S/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
• InChIKey: SCURCOWZQJIUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 3-(trifluoromethyl)benzenethiol
• Synonyms: 3-Mercaptobenzotrifluoride; 3-(Trifluoromethyl)thiophenol 98%; 3-(trifluoromethyl)benzene-1-thiol; 3-(Trifluoromethyl)thiophenol; 3-(Trifluoromethyl)benzenethiol; 3-(Trifluoromethyl)thiophenol; 3-(三氟甲基)苯硫酚

Database IDs

• CAS Number: 937-00-8
• MDL Number: MFCD00041142
• Beilstein Number: 1943114
• PubChem SID: 160972603
• PubChem CID: 136751

CALCULATED PROPERTIES

• Acid pKa: 5.0670776
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4169664
• LogD (pH = 7.4): 1.5668032
• Log P: 2.9443014
• Molar Refractivity: 40.0415 cm^3
• Polarizability: 14.502631 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-59°C/14mm; 71-72°C/20mm
• Refractive Index: 1.49; 1.4900

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; 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: 97%; 98%; TECH