[3-(trifluoromethyl)phenyl]methanethiol

• ChemBase ID: 9310
• Molecular Formular: C8H7F3S
• Molecular Mass: 192.2013896
• Monoisotopic Mass: 192.02205588
• SMILES: c1cc(cc(c1)CS)C(F)(F)F
• Canonical SMILES: SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
• InChIKey: CQIQWIMXCPTQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]methanethiol
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methanethiol
• Synonyms: 3-(Trifluoromethyl)benzyl mercaptan; 3-(Trifluoromethyl)-alpha-toluenethiol; 3-(Trifluoromethyl)benzyl mercaptan; 3-(Trifluoromethyl)benzyl mercaptan; 3-(Thiomethyl)benzotrifluoride, [3-(Trifluoromethyl)phenyl]methanethiol; 3-(Trifluoromethyl)benzylthiol 95%; [3-(trifluoromethyl)phenyl]methanethiol; 3-(三氟甲基)苯甲硫醇

Database IDs

• CAS Number: 25697-55-6
• EC Number: 000-000-0
• MDL Number: MFCD00042435
• Beilstein Number: 2520097
• PubChem SID: 160972617
• PubChem CID: 141236

CALCULATED PROPERTIES

• Acid pKa: 9.931042
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.335099
• LogD (pH = 7.4): 3.333929
• Log P: 3.335114
• Molar Refractivity: 44.8762 cm^3
• Polarizability: 16.315474 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-77°C/5mm; 75-77°C/5mm
• Refractive Index: 1.49; 1.4900

Safety Information

• Storage Warning: IRRITANT, STENCH; Toxic/Harmful/Irritant/Stench/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• 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; tech. 90%