4-bromo-2-iodo-6-methylaniline

• ChemBase ID: 240993
• Molecular Formular: C7H7BrIN
• Molecular Mass: 311.94565
• Monoisotopic Mass: 310.88065923
• SMILES: c1(c(c(cc(c1)Br)C)N)I
• Canonical SMILES: Brc1cc(C)c(c(c1)I)N
• InChI: InChI=1S/C7H7BrIN/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3
• InChIKey: QBRVKTCCYSLHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-iodo-6-methylaniline
• IUPAC Traditional name: 4-bromo-2-iodo-6-methylaniline
• Synonyms: 4-bromo-2-iodo-6-methylaniline

Database IDs

• MDL Number: MFCD16659506
• PubChem SID: 164296903
• PubChem CID: 58150156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3547282
• LogD (pH = 7.4): 3.3554294
• Log P: 3.3554385
• Molar Refractivity: 56.7849 cm^3
• Polarizability: 21.45324 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.728

Product Information

• Purity: 95%