3-chloro-4-(pyridin-4-yloxy)benzoic acid hydrochloride

• ChemBase ID: 274757
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: C(=O)(c1cc(c(Oc2ccncc2)cc1)Cl)O.Cl
• Canonical SMILES: Clc1cc(ccc1Oc1ccncc1)C(=O)O.Cl
• InChI: InChI=1S/C12H8ClNO3.ClH/c13-10-7-8(12(15)16)1-2-11(10)17-9-3-5-14-6-4-9;/h1-7H,(H,15,16);1H
• InChIKey: GQLLOXBJXDLKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-4-yloxy)benzoic acid hydrochloride
• IUPAC Traditional name: 3-chloro-4-(pyridin-4-yloxy)benzoic acid hydrochloride
• Synonyms: 3-chloro-4-(pyridin-4-yloxy)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18838968
• PubChem SID: 164330667
• PubChem CID: 54593353

CALCULATED PROPERTIES

• Acid pKa: 4.119541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2725952
• LogD (pH = 7.4): -0.043763638
• Log P: 1.374558
• Molar Refractivity: 62.2029 cm^3
• Polarizability: 24.020927 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.067

Product Information

• Purity: 95%