4-(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 9301
• Molecular Formular: C7H5F3S
• Molecular Mass: 178.1748096
• Monoisotopic Mass: 178.00640582
• SMILES: c1c(ccc(c1)S)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)S)(F)F
• InChI: InChI=1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
• InChIKey: WCMLRSZJUIKVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 4-(trifluoromethyl)benzenethiol
• Synonyms: 4-(Trifluoromethyl)thiophenol; 4-Mercaptobenzotrifluoride; 4-(Trifluoromethyl)benzenethiol; 4-(Trifluoromethyl)phenyl mercaptan; 4-(Trifluoromethyl)thiophenol 97%; 4-(trifluoromethyl)benzene-1-thiol; 4-(Trifluoromethyl)thiophenol; 4-(三氟甲基)苯硫酚

Database IDs

• CAS Number: 825-83-2
• EC Number: 000-000-0
• MDL Number: MFCD00042320
• Beilstein Number: 2045665
• PubChem SID: 160972608
• PubChem CID: 136653

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.0845304
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.428065
• LogD (pH = 7.4): 1.5686805
• Log P: 2.9443014
• Molar Refractivity: 40.0415 cm^3
• Polarizability: 14.502221 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 66-68°C/15mm; 66-68°C/15mm
• Density: 1.3; 1.300
• Refractive Index: 1.4920; 1.494

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Store under Argon/Keep Cold; IRRITANT, 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+%; 97%; TECH