N'-[(1E)-2-chloroethylidene]ethoxycarbohydrazide

• ChemBase ID: 44730
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: C(=O)(N/N=C/CCl)OCC
• Canonical SMILES: CCOC(=O)N/N=C/CCl
• InChI: InChI=1S/C5H9ClN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)/b7-4+
• InChIKey: MOGRANVSCOEDEG-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-2-chloroethylidene]ethoxycarbohydrazide
• IUPAC Traditional name: N'-[(1E)-2-chloroethylidene]ethoxycarbohydrazide
• Synonyms: Ethyl 2-(2-chloroethylidene)-1-hydrazinecarboxylate

Database IDs

• CAS Number: 62105-88-8
• MDL Number: MFCD11227207
• PubChem SID: 162049493
• PubChem CID: 9567925

CALCULATED PROPERTIES

• Acid pKa: 10.7122135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5546856
• LogD (pH = 7.4): 0.5545056
• Log P: 0.5546931
• Molar Refractivity: 37.7667 cm^3
• Polarizability: 14.544569 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%