3-[(6-chloropyridazin-3-yl)oxy]benzoic acid

• ChemBase ID: 22566
• Molecular Formular: C11H7ClN2O3
• Molecular Mass: 250.63788
• Monoisotopic Mass: 250.01451977
• SMILES: C(=O)(c1cc(ccc1)Oc1ccc(nn1)Cl)O
• Canonical SMILES: Clc1ccc(nn1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O3/c12-9-4-5-10(14-13-9)17-8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
• InChIKey: IHEFRJFIDRTBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridazin-3-yl)oxy]benzoic acid
• IUPAC Traditional name: 3-[(6-chloropyridazin-3-yl)oxy]benzoic acid
• Synonyms: 3-(6-Chloropyridazin-3-oxy)benzoic acid; 3-(6-Chloropyridazin-3-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD09750916
• PubChem SID: 160985873
• PubChem CID: 26597974

CALCULATED PROPERTIES

• Acid pKa: 3.8173597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.666922
• LogD (pH = 7.4): -0.90197146
• Log P: 2.3523529
• Molar Refractivity: 63.441 cm^3
• Polarizability: 23.241886 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false