3,5-di-tert-butylaniline

• ChemBase ID: 81229
• Molecular Formular: C14H23N
• Molecular Mass: 205.33912
• Monoisotopic Mass: 205.18304974
• SMILES: Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3
• InChIKey: MJKNHXCPGXUEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylaniline
• IUPAC Traditional name: 3,5-di-tert-butylaniline
• Synonyms: 3,5-Di-tert-butylaniline; 3,5-Di-tert-butylphenylamine; 3,5-Di-tert-butylaniline; 3,5-二叔丁基苯胺

Database IDs

• CAS Number: 2380-36-1
• EC Number: 219-173-0
• MDL Number: MFCD00134096
• PubChem SID: 162068348; 24856530
• PubChem CID: 75419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1514416
• LogD (pH = 7.4): 4.233281
• Log P: 4.234432
• Molar Refractivity: 68.0902 cm^3
• Polarizability: 26.10571 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.); 54-57°C; 54-57°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 97%; 98%
• Linear Formula: [(CH3)3C]2C6H3NH2

DETAILS

Sigma Aldrich - 273104

Packaging
1 g in glass bottle
250 mg in glass bottle