{3-[(3,4-dimethyl-9-oxo-9H-thioxanthen-2-yl)oxy]-2-hydroxypropyl}trimethylazanium chloride

• ChemBase ID: 138800
• Molecular Formular: C21H26ClNO3S
• Molecular Mass: 407.95404
• Monoisotopic Mass: 407.13219238
• SMILES: Cc1c(c2c(cc1OCC(C[N+](C)(C)C)O)c(=O)c1ccccc1s2)C.[Cl-]
• Canonical SMILES: OC(C[N+](C)(C)C)COc1cc2c(c(c1C)C)sc1c(c2=O)cccc1.[Cl-]
• InChI: InChI=1S/C21H26NO3S.ClH/c1-13-14(2)21-17(20(24)16-8-6-7-9-19(16)26-21)10-18(13)25-12-15(23)11-22(3,4)5;/h6-10,15,23H,11-12H2,1-5H3;1H/q+1;/p-1
• InChIKey: KLQWZWNTTNRVOZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3,4-dimethyl-9-oxo-9H-thioxanthen-2-yl)oxy]-2-hydroxypropyl}trimethylazanium chloride
• IUPAC Traditional name: {3-[(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy]-2-hydroxypropyl}trimethylazanium chloride
• Synonyms: [3-(3,4-Dimethyl-9-oxo-9H-thioxanthen-2-yloxy)-2-hydroxypropyl]trimethylammonium chloride; [3-(3,4-二甲基-9-氧代-9H-噻吨-2-基氧代)-2-羟丙基]三甲基氯化铵

Database IDs

• CAS Number: 103430-24-6
• MDL Number: MFCD00069441
• PubChem SID: 162233051
• PubChem CID: 128383

CALCULATED PROPERTIES

• Acid pKa: 12.685788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2567525
• LogD (pH = 7.4): -0.25671032
• Log P: -0.25675303
• Molar Refractivity: 119.7004 cm^3
• Polarizability: 41.6257 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H26ClNO3S

DETAILS

Sigma Aldrich - 406333

Application
Photoinitiator