2,4-diethyl-9H-thioxanthen-9-one

• ChemBase ID: 150869
• Molecular Formular: C17H16OS
• Molecular Mass: 268.37334
• Monoisotopic Mass: 268.09218613
• SMILES: CCc1cc(c2c(c1)c(=O)c1ccccc1s2)CC
• Canonical SMILES: CCc1cc(CC)cc2c1sc1ccccc1c2=O
• InChI: InChI=1S/C17H16OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h5-10H,3-4H2,1-2H3
• InChIKey: BTJPUDCSZVCXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl-9H-thioxanthen-9-one
• IUPAC Traditional name: 2,4-diethylthioxanthen-9-one
• Synonyms: 2,4-Diethyl-9H-thioxanthen-9-one; 2,4-Diethyl-9H-thioxanthen-9-one; 2,4-二乙基噻唑酮

Database IDs

• CAS Number: 82799-44-8
• EC Number: 280-041-0
• MDL Number: MFCD00082910
• PubChem SID: 162245029; 24865369
• PubChem CID: 122825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5640826
• LogD (pH = 7.4): 5.5640826
• Log P: 5.5640826
• Molar Refractivity: 82.544 cm^3
• Polarizability: 31.535282 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C17H16OS

DETAILS

Sigma Aldrich - 406368

Application
Photoinitiator
Packaging
25 g in glass bottle