4-(4-nitrophenoxymethyl)benzohydrazide

• ChemBase ID: 230511
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: [N+](=O)(c1ccc(OCc2ccc(C(=O)NN)cc2)cc1)[O-]
• Canonical SMILES: NNC(=O)c1ccc(cc1)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O4/c15-16-14(18)11-3-1-10(2-4-11)9-21-13-7-5-12(6-8-13)17(19)20/h1-8H,9,15H2,(H,16,18)
• InChIKey: NCKYWLAMTAZLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenoxymethyl)benzohydrazide
• IUPAC Traditional name: 4-(4-nitrophenoxymethyl)benzohydrazide
• Synonyms: 4-(4-Nitro-phenoxymethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147257
• PubChem SID: 164286421
• PubChem CID: 1991426

CALCULATED PROPERTIES

• Acid pKa: 14.34836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0333095
• LogD (pH = 7.4): 2.0341852
• Log P: 2.0341964
• Molar Refractivity: 78.021 cm^3
• Polarizability: 28.592728 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%