2-[(5-chloropyridin-3-yl)oxy]-5-nitrobenzoic acid

• ChemBase ID: 101024
• Molecular Formular: C12H7ClN2O5
• Molecular Mass: 294.64738
• Monoisotopic Mass: 294.00434901
• SMILES: c1(cc([N+](=O)[O-])ccc1Oc1cc(Cl)cnc1)C(=O)O
• Canonical SMILES: Clc1cncc(c1)Oc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H7ClN2O5/c13-7-3-9(6-14-5-7)20-11-2-1-8(15(18)19)4-10(11)12(16)17/h1-6H,(H,16,17)
• InChIKey: ZMKRKGVCQKZVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloropyridin-3-yl)oxy]-5-nitrobenzoic acid
• IUPAC Traditional name: 2-[(5-chloropyridin-3-yl)oxy]-5-nitrobenzoic acid
• Synonyms: 2-[(5-chloro-3-pyridyl)oxy]-5-nitrobenzoic acid

Database IDs

• CAS Number: 239081-09-5
• MDL Number: MFCD00109545
• PubChem SID: 162087478
• PubChem CID: 2800610

CALCULATED PROPERTIES

• Acid pKa: 3.3185399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17268485
• LogD (pH = 7.4): -0.9892535
• Log P: 2.0803275
• Molar Refractivity: 69.5276 cm^3
• Polarizability: 26.035301 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%