2-bromo-4-iodoaniline

• ChemBase ID: 268919
• Molecular Formular: C6H5BrIN
• Molecular Mass: 297.91907
• Monoisotopic Mass: 296.86500917
• SMILES: c1(cc(ccc1N)I)Br
• Canonical SMILES: Ic1ccc(c(c1)Br)N
• InChI: InChI=1S/C6H5BrIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
• InChIKey: HHWOYRKNRZSNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-iodoaniline
• IUPAC Traditional name: 2-bromo-4-iodoaniline
• Synonyms: 2-bromo-4-iodoaniline

Database IDs

• CAS Number: 29632-73-3
• MDL Number: MFCD07780668
• PubChem SID: 164324829
• PubChem CID: 15467084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8412023
• LogD (pH = 7.4): 2.8420067
• Log P: 2.842017
• Molar Refractivity: 51.7437 cm^3
• Polarizability: 19.744278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.329

Product Information

• Purity: 95%; 97%