1,3,5-tribenzyl-1,3,5-triazinane

• ChemBase ID: 122852
• Molecular Formular: C24H27N3
• Molecular Mass: 357.49128
• Monoisotopic Mass: 357.22049788
• SMILES: N1(CN(CN(C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CN(CN(C1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2
• InChIKey: VWVZIRPJPFJGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribenzyl-1,3,5-triazinane
• IUPAC Traditional name: 1,3,5-tribenzyl-1,3,5-triazinane
• Synonyms: 1,3,5-tribenzyl-1,3,5-triazinane; 1,3,5-Tribenzylhexahydro-1,3,5-triazine; 1,3,5-三苄基六氢-1,3,5-三嗪

Database IDs

• CAS Number: 2547-66-2
• EC Number: 219-831-7
• MDL Number: MFCD00014599
• PubChem SID: 162217205; 24860495
• PubChem CID: 75685

CALCULATED PROPERTIES

• Polarizability: 44.55002 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3895545
• LogD (pH = 7.4): 5.557043
• Log P: 5.5596557
• Molar Refractivity: 112.3236 cm^3

PROPERTIES

Physical Property

• Melting Point: 49-51 °C(lit.); 50-51°C
• Boiling Point: 100 °C/0.005 mmHg(lit.); 100°C/0.005mm
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C24H27N3

DETAILS

Sigma Aldrich - 337722

Packaging
25 g in glass bottle