benzyl(tert-butyl)amine

• ChemBase ID: 136826
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: CC(C)(C)NCc1ccccc1
• Canonical SMILES: CC(NCc1ccccc1)(C)C
• InChI: InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
• InChIKey: DLSOILHAKCBARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(tert-butyl)amine
• IUPAC Traditional name: benzyl(tert-butyl)amine
• Synonyms: N-Benzyl-2-methylpropan-2-amine; N-tert-Butylbenzylamine; N-Benzyl-tert-butylamine; N-苄基叔丁基胺; N-叔丁基苄胺; N-苄基叔丁胺

Database IDs

• CAS Number: 3378-72-1
• EC Number: 222-179-6
• MDL Number: MFCD00008798
• Beilstein Number: 507464
• PubChem SID: 24853113; 24848060; 162231094
• PubChem CID: 76908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6309245
• LogD (pH = 7.4): 0.106873296
• Log P: 2.5855544
• Molar Refractivity: 53.1116 cm^3
• Polarizability: 21.137875 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C to -25°C
• Boiling Point: 218-220°C; 80 °C/5 mmHg(lit.)
• Flash Point: 194 °F; 88°C(190°F); 90 °C
• Density: 0.881 g/mL at 25 °C(lit.); 0.899
• Refractive Index: 1.4970; n20/D 1.497; n20/D 1.497(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318-H227
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95+%; 96%; 97%
• Grade: purum
• Linear Formula: C6H5CH2NHC(CH3)3

DETAILS

Sigma Aldrich - 13260

Other Notes
Protected amine. Oxidation to the corresponding hydroxylamine and nitrone1,2