5-bromo-2-(4-chloro-3,5-dimethylphenoxy)aniline

• ChemBase ID: 20622
• Molecular Formular: C14H13BrClNO
• Molecular Mass: 326.61612
• Monoisotopic Mass: 324.98690372
• SMILES: c1(c(cc(Oc2c(cc(cc2)Br)N)cc1C)C)Cl
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H13BrClNO/c1-8-5-11(6-9(2)14(8)16)18-13-4-3-10(15)7-12(13)17/h3-7H,17H2,1-2H3
• InChIKey: XNSAZAHUOJUAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-chloro-3,5-dimethylphenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(4-chloro-3,5-dimethylphenoxy)aniline
• Synonyms: 5-Bromo-2-(4-chloro-3,5-dimethylphenoxy)aniline

Database IDs

• MDL Number: MFCD08686961
• PubChem SID: 160983929
• PubChem CID: 26190465

CALCULATED PROPERTIES

• Acid pKa: 19.977713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.04398
• LogD (pH = 7.4): 5.044244
• Log P: 5.044247
• Molar Refractivity: 79.5092 cm^3
• Polarizability: 29.947353 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false