2,6-dibromo-4-tert-butylaniline

• ChemBase ID: 74892
• Molecular Formular: C10H13Br2N
• Molecular Mass: 307.02492
• Monoisotopic Mass: 304.94147342
• SMILES: Nc1c(cc(cc1Br)C(C)(C)C)Br
• Canonical SMILES: Nc1c(Br)cc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C10H13Br2N/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,13H2,1-3H3
• InChIKey: FEHTXNYXDWPZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-tert-butylaniline
• IUPAC Traditional name: 2,6-dibromo-4-tert-butylaniline
• Synonyms: 2,6-Dibromo-4-tert-butylaniline

Database IDs

• CAS Number: 10546-67-5
• MDL Number: MFCD06657952
• PubChem SID: 162039810
• PubChem CID: 2761166

CALCULATED PROPERTIES

• Acid pKa: 19.91301
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2264457
• LogD (pH = 7.4): 4.226876
• Log P: 4.2268815
• Molar Refractivity: 64.6699 cm^3
• Polarizability: 24.442774 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant