4-[(trifluoromethyl)sulfanyl]benzaldehyde

• ChemBase ID: 9327
• Molecular Formular: C8H5F3OS
• Molecular Mass: 206.1849096
• Monoisotopic Mass: 206.00132044
• SMILES: c1c(ccc(c1)C=O)SC(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
• InChIKey: OPAXHVNZGUGCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzaldehyde
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzaldehyde
• Synonyms: 4-(Trifluoromethylthio)benzaldehyde; 4-(Trifluoromethylthio)benzaldehyde; 4-(Ttrifluoromethylthio)benzaldehyde; 4-((Trifluoromethyl)thio)benzaldehyde; 4-[(trifluoromethyl)thio]benzaldehyde; 对三氟甲硫基苯甲醛; 4-(三氟甲硫基)苯甲醛

Database IDs

• CAS Number: 4021-50-5
• EC Number: 000-000-0
• MDL Number: MFCD00129191
• Beilstein Number: 2328411
• PubChem SID: 160972634; 24877653
• PubChem CID: 2777846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6544745
• LogD (pH = 7.4): 3.6544745
• Log P: 3.6544745
• Molar Refractivity: 45.6275 cm^3
• Polarizability: 16.506315 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C; 29-31 °C(lit.); 29-31°C; 29-31°C
• Boiling Point: 219 °C(lit.); 219°C; 83-85°C/10mm
• Flash Point: 100 °C; 212 °F; 96°C; 96°C(204°F)
• Density: 1.31; 1.310
• Refractive Index: 1.511; 1.5110; n20/D 1.511(lit.)
• Hydrophobicity(logP): 3.279

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE, STENCH; Irritant/Stench
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90%; 90+%; 95%; 98%
• Impurities: ~1% 4-(Trifluoromethylthio)benzoic acid; ~5% 4-(Trifluoromethylthio)benzonitrile
• Linear Formula: F3CSC6H4CHO

DETAILS

Sigma Aldrich - 529141

Packaging
5 g in glass bottle