4-[(3-fluorophenyl)methoxy]benzohydrazide

• ChemBase ID: 42482
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=O)(c1ccc(OCc2cc(F)ccc2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C14H13FN2O2/c15-12-3-1-2-10(8-12)9-19-13-6-4-11(5-7-13)14(18)17-16/h1-8H,9,16H2,(H,17,18)
• InChIKey: JBMGTWZQHYDEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methoxy]benzohydrazide
• IUPAC Traditional name: 4-[(3-fluorophenyl)methoxy]benzohydrazide
• Synonyms: 4-[(3-Fluorobenzyl)oxy]benzenecarbohydrazide; 4-(3-Fluorobenzyloxy)benzenecarbohydrazide

Database IDs

• CAS Number: 886361-23-5
• MDL Number: MFCD05663827
• PubChem SID: 162047245
• PubChem CID: 2783082

CALCULATED PROPERTIES

• Acid pKa: 14.497688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2359684
• LogD (pH = 7.4): 2.2369022
• Log P: 2.2369142
• Molar Refractivity: 70.9127 cm^3
• Polarizability: 26.3664 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%