4-chloro-2-hydrazinylbenzoic acid hydrochloride

• ChemBase ID: 87694
• Molecular Formular: C7H8Cl2N2O2
• Molecular Mass: 223.05662
• Monoisotopic Mass: 221.99628287
• SMILES: OC(=O)c1c(cc(cc1)Cl)NN.Cl
• Canonical SMILES: NNc1cc(Cl)ccc1C(=O)O.Cl
• InChI: InChI=1S/C7H7ClN2O2.ClH/c8-4-1-2-5(7(11)12)6(3-4)10-9;/h1-3,10H,9H2,(H,11,12);1H
• InChIKey: XDRADJMXOLIAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydrazinylbenzoic acid hydrochloride
• IUPAC Traditional name: 4-chloro-2-hydrazinylbenzoic acid hydrochloride
• Synonyms: 4-Chloro-2-hydrazinobenzoic acid hydrochloride

Database IDs

• MDL Number: MFCD03939131
• PubChem SID: 162074734
• PubChem CID: 44119305

CALCULATED PROPERTIES

• Acid pKa: 4.002507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9549414
• LogD (pH = 7.4): -0.641007
• Log P: 1.1905779
• Molar Refractivity: 47.8257 cm^3
• Polarizability: 17.17864 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant