2,5-di-tert-butylaniline

• ChemBase ID: 149317
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: CC(C)(C)c1ccc(c(c1)N)C(C)(C)C
• Canonical SMILES: Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H23N/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9H,15H2,1-6H3
• InChIKey: NUZVLYNISQOZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butylaniline
• IUPAC Traditional name: 2,5-di-tert-butylaniline
• Synonyms: 2,5-Di-tert-butylaniline; 2,5-二叔丁基苯胺

Database IDs

• CAS Number: 21860-03-7
• MDL Number: MFCD00010338
• Beilstein Number: 2691916
• PubChem SID: 162243485; 24856668
• PubChem CID: 605488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.207385
• LogD (pH = 7.4): 4.2340813
• Log P: 4.234432
• Molar Refractivity: 68.0902 cm^3
• Polarizability: 26.105513 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106 °C; 103-106 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥98.0% (NT); 99%
• Grade: purum
• Linear Formula: [(CH3)3C]2C6H3NH2

DETAILS

Sigma Aldrich - 275735

Packaging
10, 50 g in glass bottle