3-bromo-4-tert-butylaniline hydrochloride

• ChemBase ID: 797446
• Molecular Formular: C10H15BrClN
• Molecular Mass: 264.5898
• Monoisotopic Mass: 263.00763917
• SMILES: Cl.Nc1cc(c(cc1)C(C)(C)C)Br
• Canonical SMILES: Nc1ccc(c(c1)Br)C(C)(C)C.Cl
• InChI: InChI=1S/C10H14BrN.ClH/c1-10(2,3)8-5-4-7(12)6-9(8)11;/h4-6H,12H2,1-3H3;1H
• InChIKey: MXKBHIPOOQSROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-tert-butylaniline hydrochloride
• IUPAC Traditional name: 3-bromo-4-tert-butylaniline hydrochloride
• Synonyms: 3-BroMo-4-(tert-butyl)aniline hydrochloride

Database IDs

• CAS Number: 63818-33-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.44416
• LogD (pH = 7.4): 3.45795
• Log P: 3.4581287
• Molar Refractivity: 57.0471 cm^3
• Polarizability: 21.468662 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%