tribenzylamine

• ChemBase ID: 111429
• Molecular Formular: C21H21N
• Molecular Mass: 287.39814
• Monoisotopic Mass: 287.16739968
• SMILES: C(N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
• InChIKey: MXHTZQSKTCCMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribenzylamine
• IUPAC Traditional name: tribenzylamine
• Synonyms: TRIBENZYLAMINE; Tribenzylamine; 三苄基胺; 三苄胺

Database IDs

• CAS Number: 620-40-6
• EC Number: 210-638-3
• MDL Number: MFCD00004773
• Beilstein Number: 2214682
• PubChem SID: 162103255; 24847879; 24889392
• PubChem CID: 24321

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3643148
• LogD (pH = 7.4): 4.0800586
• Log P: 5.363589
• Molar Refractivity: 93.8259 cm^3
• Polarizability: 36.734444 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91°C; 91-93 °C; 91-94 °C(lit.); 91-94°C
• Boiling Point: 230°C/13mm
• Flash Point: 203°C(397°F); 204 °C; 399.2 °F

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:10
• Safety Statements: 26-36; 26-37; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (NT); ≥99.5% (NT); 95+%; 99+%
• Grade: puriss.
• Linear Formula: (C6H5CH2)3N

DETAILS

Sigma Aldrich - 90660

Packaging
100, 500 g in glass bottle

REFERENCES

• Has been used as a base in peptide synthesis. See Appendix 6.