4-tert-butylaniline

• ChemBase ID: 89413
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: Nc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
• InChIKey: WRDWWAVNELMWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylaniline
• IUPAC Traditional name: 4-tert-butylaniline
• Synonyms: 1-Amino-4-(tert-butyl)benzene; 4-(tert-Butyl)aniline 98%; 4-tert-butylaniline; 4-(tert-butyl)aniline; 4-tert-Butylaniline; 4-叔-丁基苯胺; 4-叔丁基苯胺

Database IDs

• CAS Number: 769-92-6
• EC Number: 212-215-9
• MDL Number: MFCD00007899
• Beilstein Number: 2205786
• PubChem SID: 24852597; 162076293; 24851701
• PubChem CID: 69861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6077888
• LogD (pH = 7.4): 2.6882463
• Log P: 2.689376
• Molar Refractivity: 49.4243 cm^3
• Polarizability: 18.800817 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 - 16°C; 15-16 °C(lit.); 15-16°C; 15-16°C
• Boiling Point: 235°C; 90-93 °C/3 mmHg(lit.); 90-93°C/3mm
• Flash Point: 101°C(213°F); 102 °C; 102°C; 215.6 °F
• Density: 0.937; 0.937 g/mL at 25 °C(lit.); 0.941
• Refractive Index: 1.5380; n20/D 1.538; n20/D 1.538(lit.)
• Hydrophobicity(logP): 2.741

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive; Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; 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: ≥99.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: (CH3)3CC6H4NH2

DETAILS

Sigma Aldrich - 209864

Packaging
5, 25 g in glass bottle