4-bromo-3-iodoaniline

• ChemBase ID: 268923
• Molecular Formular: C6H5BrIN
• Molecular Mass: 297.91907
• Monoisotopic Mass: 296.86500917
• SMILES: c1(cc(N)ccc1Br)I
• Canonical SMILES: Nc1ccc(c(c1)I)Br
• InChI: InChI=1S/C6H5BrIN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: TXDUNPPIEVYUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-iodoaniline
• IUPAC Traditional name: 4-bromo-3-iodoaniline
• Synonyms: 4-bromo-3-iodoaniline

Database IDs

• MDL Number: MFCD16622212
• PubChem SID: 164324833
• PubChem CID: 14548337

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8399348
• LogD (pH = 7.4): 2.8419907
• Log P: 2.842017
• Molar Refractivity: 51.7437 cm^3
• Polarizability: 19.746582 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.279

Product Information

• Purity: 95%