ethyl 3-hydrazinylbenzoate hydrochloride

• ChemBase ID: 143727
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: CCOC(=O)c1cccc(c1)NN.Cl
• Canonical SMILES: CCOC(=O)c1cccc(c1)NN.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-13-9(12)7-4-3-5-8(6-7)11-10;/h3-6,11H,2,10H2,1H3;1H
• InChIKey: YMKGDNLSBACMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydrazinylbenzoate hydrochloride
• IUPAC Traditional name: ethyl 3-hydrazinylbenzoate hydrochloride
• Synonyms: Ethyl 3-hydrazinobenzoate hydrochloride

Database IDs

• MDL Number: MFCD06796173
• PubChem SID: 162237944
• PubChem CID: 44607746

CALCULATED PROPERTIES

• Acid pKa: 19.915016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5816753
• LogD (pH = 7.4): 1.7230372
• Log P: 1.7251734
• Molar Refractivity: 52.5386 cm^3
• Polarizability: 19.15505 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H13ClN2O2

DETAILS

Sigma Aldrich - CBR00739

Other Notes
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Legal Information
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