2-tert-butylaniline

• ChemBase ID: 146673
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: CC(C)(C)c1ccccc1N
• Canonical SMILES: Nc1ccccc1C(C)(C)C
• InChI: InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3
• InChIKey: AEIOZWYBDBVCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylaniline
• IUPAC Traditional name: 2-tert-butylaniline
• Synonyms: 2-tert-Butylaniline; 2-叔丁基苯胺

Database IDs

• CAS Number: 6310-21-0
• EC Number: 228-634-5
• MDL Number: MFCD00130023
• PubChem SID: 162240866; 24862299
• PubChem CID: 80574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.665867
• LogD (pH = 7.4): 2.6890721
• Log P: 2.689376
• Molar Refractivity: 49.4243 cm^3
• Polarizability: 18.80181 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60 °C(lit.)
• Boiling Point: 123-124 °C/17 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.957 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H4NH2

DETAILS

Sigma Aldrich - 362220

Packaging
25 g in glass bottle