tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 147297
• Molecular Formular: C42H57N3O6
• Molecular Mass: 699.91848
• Monoisotopic Mass: 699.42473656
• SMILES: Cc1cc(c(c(c1Cn1c(=O)n(c(=O)n(c1=O)Cc1c(cc(c(c1C)O)C(C)(C)C)C)Cc1c(cc(c(c1C)O)C(C)(C)C)C)C)O)C(C)(C)C
• Canonical SMILES: Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C
• InChI: InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
• InChIKey: XYXJKPCGSGVSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• Synonyms: Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate; 三(4-叔丁基-3-羟基-2,6-二甲基苄基)异氰尿酸酯

Database IDs

• CAS Number: 40601-76-1
• EC Number: 254-996-9
• MDL Number: MFCD01026105
• PubChem SID: 24865849; 162241487
• PubChem CID: 93221

CALCULATED PROPERTIES

• Acid pKa: 10.294115
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 11.61463
• LogD (pH = 7.4): 11.614086
• Log P: 11.614637
• Molar Refractivity: 205.4433 cm^3
• Polarizability: 77.71835 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: 97%
• Empirical Formula (Hill Notation): C42H57N3O6

DETAILS

Sigma Aldrich - 413224

Packaging
25 g in poly bottle