2-chloro-4-hydrazinylbenzoic acid

• ChemBase ID: 87695
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: OC(=O)c1c(cc(cc1)NN)Cl
• Canonical SMILES: NNc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H7ClN2O2/c8-6-3-4(10-9)1-2-5(6)7(11)12/h1-3,10H,9H2,(H,11,12)
• InChIKey: OPDFEMWFKZVKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094639
• PubChem SID: 162074735
• PubChem CID: 2735737

CALCULATED PROPERTIES

• Acid pKa: 3.4876153
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.32334116
• LogD (pH = 7.4): -1.6657071
• Log P: -0.018868579
• Molar Refractivity: 47.8257 cm^3
• Polarizability: 17.191015 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant