2-bromo-4-tert-butylaniline

• ChemBase ID: 78490
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: Nc1c(cc(cc1)C(C)(C)C)Br
• Canonical SMILES: Nc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C10H14BrN/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6H,12H2,1-3H3
• InChIKey: OLKYFBNIFKQRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-tert-butylaniline
• IUPAC Traditional name: 2-bromo-4-tert-butylaniline
• Synonyms: 1-Amino-2-bromo-4-(tert-butyl)benzene; 2-Bromo-4-(tert-butyl)aniline

Database IDs

• CAS Number: 103273-01-4
• PubChem SID: 162043256
• PubChem CID: 238591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.453349
• LogD (pH = 7.4): 3.4580684
• Log P: 3.4581287
• Molar Refractivity: 57.0471 cm^3
• Polarizability: 21.471952 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant