3-(6-chloropyridazin-3-yl)benzoic acid

• ChemBase ID: 66427
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: C(=O)(c1cc(ccc1)c1ccc(nn1)Cl)O
• Canonical SMILES: Clc1ccc(nn1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O2/c12-10-5-4-9(13-14-10)7-2-1-3-8(6-7)11(15)16/h1-6H,(H,15,16)
• InChIKey: UNZBOMFXUMHBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloropyridazin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(6-chloropyridazin-3-yl)benzoic acid
• Synonyms: 3-(6-Chloropyridazin-3-yl)benzoic acid

Database IDs

• CAS Number: 914349-46-5
• MDL Number: MFCD05864817
• PubChem SID: 162032165
• PubChem CID: 45036851

CALCULATED PROPERTIES

• Acid pKa: 3.9487987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73190373
• LogD (pH = 7.4): -0.89705914
• Log P: 2.290684
• Molar Refractivity: 61.6509 cm^3
• Polarizability: 23.771015 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%