2,4,6-tri-tert-butyl-N-methylaniline

• ChemBase ID: 151336
• Molecular Formular: C19H33N
• Molecular Mass: 275.47202
• Monoisotopic Mass: 275.26130006
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)NC)C(C)(C)C
• Canonical SMILES: CNc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C19H33N/c1-17(2,3)13-11-14(18(4,5)6)16(20-10)15(12-13)19(7,8)9/h11-12,20H,1-10H3
• InChIKey: GFTNLYGZUUPSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tri-tert-butyl-N-methylaniline
• IUPAC Traditional name: 2,4,6-tri-tert-butyl-N-methylaniline
• Synonyms: 2,4,6-Tri-tert-butyl-N-methylaniline; 2,4,6-三叔丁基-N-甲苯胺

Database IDs

• CAS Number: 4566-64-7
• MDL Number: MFCD00181244
• PubChem SID: 162245491; 24864354
• PubChem CID: 1556924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.048978
• LogD (pH = 7.4): 6.080772
• Log P: 6.081193
• Molar Refractivity: 92.2495 cm^3
• Polarizability: 35.25542 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109-111 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: [(CH3)3C]3C6H2NHCH3

DETAILS

Sigma Aldrich - 390992

Packaging
1 g in glass bottle
250 mg in glass bottle