5-bromo-2-iodoaniline

• ChemBase ID: 262293
• Molecular Formular: C6H5BrIN
• Molecular Mass: 297.91907
• Monoisotopic Mass: 296.86500917
• SMILES: c1(cc(ccc1I)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)I
• InChI: InChI=1S/C6H5BrIN/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
• InChIKey: KISIGYZVSJKAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodoaniline
• IUPAC Traditional name: 5-bromo-2-iodoaniline
• Synonyms: 5-bromo-2-iodoaniline

Database IDs

• CAS Number: 64085-52-5
• MDL Number: MFCD09753734
• PubChem SID: 164318203
• PubChem CID: 13803667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8415053
• LogD (pH = 7.4): 2.8420105
• Log P: 2.842017
• Molar Refractivity: 51.7437 cm^3
• Polarizability: 19.746363 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.279

Product Information

• Purity: 95%; 95+%