5-bromo-2-(2,4-dimethylphenoxy)aniline

• ChemBase ID: 20601
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: O(c1c(cc(cc1)Br)N)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Oc1ccc(cc1N)Br
• InChI: InChI=1S/C14H14BrNO/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h3-8H,16H2,1-2H3
• InChIKey: VIALAHDOZARIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,4-dimethylphenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(2,4-dimethylphenoxy)aniline
• Synonyms: 5-Bromo-2-(2,4-dimethylphenoxy)aniline

Database IDs

• MDL Number: MFCD08686984
• PubChem SID: 160983908
• PubChem CID: 26190425

CALCULATED PROPERTIES

• Acid pKa: 19.978106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.439822
• LogD (pH = 7.4): 4.4401975
• Log P: 4.440202
• Molar Refractivity: 74.7044 cm^3
• Polarizability: 28.02554 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false