5-bromo-2-hydrazinylbenzoic acid

• ChemBase ID: 87693
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: OC(=O)c1c(ccc(c1)Br)NN
• Canonical SMILES: NNc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C7H7BrN2O2/c8-4-1-2-6(10-9)5(3-4)7(11)12/h1-3,10H,9H2,(H,11,12)
• InChIKey: GVRISWMOHPFEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydrazinylbenzoic acid
• IUPAC Traditional name: 5-bromo-2-hydrazinylbenzoic acid
• Synonyms: 5-Bromo-2-hydrazinobenzoic acid

Database IDs

• MDL Number: MFCD03094638
• PubChem SID: 162074733
• PubChem CID: 2735571

CALCULATED PROPERTIES

• Acid pKa: 3.8701458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.966807
• LogD (pH = 7.4): -0.5750738
• Log P: 1.1920619
• Molar Refractivity: 50.6437 cm^3
• Polarizability: 18.203194 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant