methyl 4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-3-fluorobenzoate

• ChemBase ID: 54873
• Molecular Formular: C15H11BrFNO3
• Molecular Mass: 352.1551432
• Monoisotopic Mass: 350.99063344
• SMILES: c1(/C=N/c2c(cc(C(=O)OC)cc2)F)c(ccc(c1)Br)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C15H11BrFNO3/c1-21-15(20)9-2-4-13(12(17)7-9)18-8-10-6-11(16)3-5-14(10)19/h2-8,19H,1H3/b18-8+
• InChIKey: MVKPGHGMXQHCQC-QGMBQPNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-3-fluorobenzoate
• Synonyms: methyl 4-{[(5-bromo-2-hydroxyphenyl)methylidene]amino}-3-fluorobenzoate; Methyl 4-{[(5-bromo-2-hydroxyphenyl)methylidene]-amino}-3-fluorobenzoate

Database IDs

• MDL Number: MFCD18904307
• PubChem SID: 162059636
• PubChem CID: 56773411

CALCULATED PROPERTIES

• Acid pKa: 8.399826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4583297
• LogD (pH = 7.4): 4.4177513
• Log P: 4.458873
• Molar Refractivity: 83.233 cm^3
• Polarizability: 30.077078 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%