4-(2-bromophenoxy)-3-chloroaniline

• ChemBase ID: 272173
• Molecular Formular: C12H9BrClNO
• Molecular Mass: 298.56296
• Monoisotopic Mass: 296.95560359
• SMILES: O(c1c(cc(N)cc1)Cl)c1c(Br)cccc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccccc1Br
• InChI: InChI=1S/C12H9BrClNO/c13-9-3-1-2-4-11(9)16-12-6-5-8(15)7-10(12)14/h1-7H,15H2
• InChIKey: KGUWRWNTYKRTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenoxy)-3-chloroaniline
• IUPAC Traditional name: 4-(2-bromophenoxy)-3-chloroaniline
• Synonyms: 4-(2-bromophenoxy)-3-chloroaniline

Database IDs

• MDL Number: MFCD11133254
• PubChem SID: 164328083
• PubChem CID: 28401878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.013476
• LogD (pH = 7.4): 4.0173545
• Log P: 4.0174046
• Molar Refractivity: 69.4268 cm^3
• Polarizability: 26.479145 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.409

Product Information

• Purity: 95%