2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

• ChemBase ID: 148257
• Molecular Formular: C14H9Cl6N3O
• Molecular Mass: 447.95876
• Monoisotopic Mass: 444.887678
• SMILES: COc1ccc(cc1)/C=C/c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H9Cl6N3O/c1-24-9-5-2-8(3-6-9)4-7-10-21-11(13(15,16)17)23-12(22-10)14(18,19)20/h2-7H,1H3
• InChIKey: MCNPOZMLKGDJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
• Synonyms: 2-(4-Methoxystyryl)-4,6-bis(trichloromethyl)-1,3,5-triazine; 2,4-双(三氯甲基)-6-对甲氧基苯乙烯基-S-三嗪

Database IDs

• CAS Number: 42573-57-9
• EC Number: 255-893-1
• MDL Number: MFCD01940892
• PubChem SID: 24877789; 162242433
• PubChem CID: 6014381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.2518253
• LogD (pH = 7.4): 7.2518253
• Log P: 7.2518253
• Molar Refractivity: 104.3034 cm^3
• Polarizability: 38.37777 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 192-195 °C(lit.)
• Absorption Wavelength: λmax 379 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H9Cl6N3O

DETAILS

Sigma Aldrich - 530964

Application
Cationic photoinitiator. Nonionic photoacid generator.
Packaging
5 g in glass bottle