2,4,6-tri-tert-butylaniline

• ChemBase ID: 60188
• Molecular Formular: C18H31N
• Molecular Mass: 261.44544
• Monoisotopic Mass: 261.24565
• SMILES: c1c(c(c(cc1C(C)(C)C)C(C)(C)C)N)C(C)(C)C
• Canonical SMILES: Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
• InChIKey: REJGDSCBQPJPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tri-tert-butylaniline
• IUPAC Traditional name: 2,4,6-tri-tert-butylaniline
• Synonyms: 2,4,6-Tri-tert-butylaniline; 2,4,6-Tri-tert-butylaniline; (2,4,6-Tri-tert-butylphenyl)amine; 2,4,6-Tri-tert-butylaniline 99%; 2,4,6-三叔丁基苯胺; 2,4,6-三-叔-丁基苯胺

Database IDs

• CAS Number: 961-38-6
• EC Number: 213-507-9
• MDL Number: MFCD00011645
• Beilstein Number: 2272612
• PubChem SID: 162025929; 24853364
• PubChem CID: 70402

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7646427
• LogD (pH = 7.4): 5.779299
• Log P: 5.7794886
• Molar Refractivity: 86.7561 cm^3
• Polarizability: 33.40911 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144-147°C; 145-147 °C(lit.); 145-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-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%; 95+%; 99%
• Linear Formula: [(CH3)3C]3C6H2NH2

DETAILS

Sigma Aldrich - 223050

Packaging
1, 5 g in glass bottle