methyl 2-hydrazinylbenzoate hydrochloride

• ChemBase ID: 247120
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(C(=O)OC)c(NN)cccc1.Cl
• Canonical SMILES: COC(=O)c1ccccc1NN.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-8(11)6-4-2-3-5-7(6)10-9;/h2-5,10H,9H2,1H3;1H
• InChIKey: BQMZPDCLKGUAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydrazinylbenzoate hydrochloride
• IUPAC Traditional name: methyl 2-hydrazinylbenzoate hydrochloride
• Synonyms: methyl 2-hydrazinylbenzoate hydrochloride

Database IDs

• MDL Number: MFCD00025092
• PubChem SID: 164303030
• PubChem CID: 71758151

CALCULATED PROPERTIES

• Acid pKa: 16.713575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9031403
• LogD (pH = 7.4): 2.0166118
• Log P: 2.0183654
• Molar Refractivity: 47.79 cm^3
• Polarizability: 17.3195 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%