3-hydrazinylbenzoic acid hydrochloride

• ChemBase ID: 230426
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: C(=O)(c1cc(NN)ccc1)O.Cl
• Canonical SMILES: NNc1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-9-6-3-1-2-5(4-6)7(10)11;/h1-4,9H,8H2,(H,10,11);1H
• InChIKey: YONFQPJFIKYVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinylbenzoic acid hydrochloride
• IUPAC Traditional name: 3-hydrazinylbenzoic acid hydrochloride
• Synonyms: 3-hydrazinylbenzoic acid hydrochloride

Database IDs

• CAS Number: 87565-98-8
• PubChem SID: 164286336
• PubChem CID: 12891863

CALCULATED PROPERTIES

• Acid pKa: 4.393872
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.019624937
• LogD (pH = 7.4): -1.5837501
• Log P: 0.12115765
• Molar Refractivity: 43.0209 cm^3
• Polarizability: 15.237775 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%
• Salt Data: HCl