5-bromo-2-(2-chlorophenoxy)aniline

• ChemBase ID: 20593
• Molecular Formular: C12H9BrClNO
• Molecular Mass: 298.56296
• Monoisotopic Mass: 296.95560359
• SMILES: O(c1c(cc(cc1)Br)N)c1c(Cl)cccc1
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccccc1Cl
• InChI: InChI=1S/C12H9BrClNO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2
• InChIKey: VKWNPPBWLTYSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-chlorophenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(2-chlorophenoxy)aniline
• Synonyms: 5-Bromo-2-(2-chlorophenoxy)aniline

Database IDs

• MDL Number: MFCD08686966
• PubChem SID: 160983900
• PubChem CID: 26190415

CALCULATED PROPERTIES

• Acid pKa: 19.944466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0172
• LogD (pH = 7.4): 4.0174017
• Log P: 4.0174046
• Molar Refractivity: 69.4268 cm^3
• Polarizability: 26.472805 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