2,6-dibromo-4-(propan-2-yl)aniline

• ChemBase ID: 78885
• Molecular Formular: C9H11Br2N
• Molecular Mass: 292.99834
• Monoisotopic Mass: 290.92582336
• SMILES: Nc1c(cc(cc1Br)C(C)C)Br
• Canonical SMILES: CC(c1cc(Br)c(c(c1)Br)N)C
• InChI: InChI=1S/C9H11Br2N/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,12H2,1-2H3
• InChIKey: CJEBZUFROMNDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(propan-2-yl)aniline
• IUPAC Traditional name: 2,6-dibromo-4-isopropylaniline
• Synonyms: 2,6-dibromo-4-isopropylaniline; 2,6-Dibromo-4-isopropylaniline; 2,6-二溴-4-异丙基苯胺

Database IDs

• CAS Number: 10546-65-3
• EC Number: 000-000-0
• MDL Number: MFCD00015475
• PubChem SID: 162043648
• PubChem CID: 139184

CALCULATED PROPERTIES

• Acid pKa: 19.994534
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9263847
• LogD (pH = 7.4): 3.9268286
• Log P: 3.9268343
• Molar Refractivity: 60.1948 cm^3
• Polarizability: 22.646328 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 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: 98%