3-tert-butylaniline

• ChemBase ID: 69226
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: Nc1cc(ccc1)C(C)(C)C
• Canonical SMILES: Nc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
• InChIKey: DPKTVUKEPNBABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylaniline
• IUPAC Traditional name: 3-tert-butylaniline
• Synonyms: 1-Amino-3-(tert-butyl)benzene; 3-(tert-Butyl)aniline 98%; 3-tert-Butylaniline; 3-tert-Butylaniline; 3-(tert-butyl)aniline; 3-叔-丁基苯胺

Database IDs

• CAS Number: 5369-19-7
• EC Number: 226-361-6
• MDL Number: MFCD00125078
• PubChem SID: 162034954
• PubChem CID: 79334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6212218
• LogD (pH = 7.4): 2.6884472
• Log P: 2.689376
• Molar Refractivity: 49.4243 cm^3
• Polarizability: 18.801702 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%