methyl 3-fluoro-4-[(E)-[(2-hydroxyphenyl)methylidene]amino]benzoate

• ChemBase ID: 54877
• Molecular Formular: C15H12FNO3
• Molecular Mass: 273.2590832
• Monoisotopic Mass: 273.08012147
• SMILES: N(=C\c1c(O)cccc1)/c1c(cc(C(=O)OC)cc1)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)/N=C/c1ccccc1O
• InChI: InChI=1S/C15H12FNO3/c1-20-15(19)10-6-7-13(12(16)8-10)17-9-11-4-2-3-5-14(11)18/h2-9,18H,1H3/b17-9+
• InChIKey: YFWMPZIAIBOEFT-RQZCQDPDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18904306
• PubChem SID: 162059640
• PubChem CID: 56773414

CALCULATED PROPERTIES

• Acid pKa: 8.827798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6899173
• LogD (pH = 7.4): 3.674303
• Log P: 3.6901202
• Molar Refractivity: 75.6102 cm^3
• Polarizability: 27.174547 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%