3,5-bis(trifluoromethyl)benzene-1-thiol

• ChemBase ID: 9540
• Molecular Formular: C8H4F6S
• Molecular Mass: 246.1727792
• Monoisotopic Mass: 245.99379045
• SMILES: c1c(cc(cc1C(F)(F)F)C(F)(F)F)S
• Canonical SMILES: Sc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
• InChIKey: KCAQWPZIMLLEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzene-1-thiol
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzenethiol
• Synonyms: 3,5-Bis(trifluoromethyl)thiophenol 95%; 3,5-Bis(trifluoromethyl)benzenethiol; 3,5-Bis(trifluoromethyl)thiophenol; 3,5-Bis(trifluoromethyl)benzenethiol; 3,5-Bis(trifluoromethyl)benzenethiol; 3,5-Bis(trifluoromethyl)thiophenol; 3,5-二(三氟甲基)苯硫酚; 3,5-双(三氟甲基)苯硫酚

Database IDs

• CAS Number: 130783-02-7
• MDL Number: MFCD00042273
• PubChem SID: 24878135; 160972847
• PubChem CID: 518690

CALCULATED PROPERTIES

• Acid pKa: 4.5406146
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.945047
• LogD (pH = 7.4): 2.4110408
• Log P: 3.82215
• Molar Refractivity: 46.0152 cm^3
• Polarizability: 16.138287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167 °C(lit.); 63-64°C/15mm; 63-64°C/15mm; 64°C/15mm
• Flash Point: 149 °F; 65 °C
• Density: 1.46 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant; IRRITANT, AIR SENSITIVE, STENCH
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CF3)2C6H3SH

DETAILS

Sigma Aldrich - 536083

Packaging
1, 10 mL in glass bottle