4-(2-bromo-4-methylphenoxy)-3-chloroaniline

• ChemBase ID: 271458
• Molecular Formular: C13H11BrClNO
• Molecular Mass: 312.58954
• Monoisotopic Mass: 310.97125366
• SMILES: O(c1c(cc(N)cc1)Cl)c1c(cc(cc1)C)Br
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(cc1Br)C
• InChI: InChI=1S/C13H11BrClNO/c1-8-2-4-12(10(14)6-8)17-13-5-3-9(16)7-11(13)15/h2-7H,16H2,1H3
• InChIKey: SZSONLWWCHIHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156069
• PubChem SID: 164327368
• PubChem CID: 28602543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.526947
• LogD (pH = 7.4): 4.5307765
• Log P: 4.5308256
• Molar Refractivity: 74.468 cm^3
• Polarizability: 28.228386 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 4.908

Product Information

• Purity: 95%