2-[(4-chloroquinolin-8-yl)oxy]acetic acid

• ChemBase ID: 157171
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1cc2c(ccnc2c(c1)OCC(=O)O)Cl
• Canonical SMILES: OC(=O)COc1cccc2c1nccc2Cl
• InChI: InChI=1S/C11H8ClNO3/c12-8-4-5-13-11-7(8)2-1-3-9(11)16-6-10(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: INQPDTPVRXDJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloroquinolin-8-yl)oxy]acetic acid
• IUPAC Traditional name: [(4-chloroquinolin-8-yl)oxy]acetic acid
• Synonyms: [(5-Chloro-8-quinolinyl)oxy]acetic acid; Cloquintocet; (5-氯-8-喹啉氧基)乙酸; 解毒喹

Database IDs

• CAS Number: 88349-88-6
• PubChem SID: 162251308
• PubChem CID: 71312413

CALCULATED PROPERTIES

• Acid pKa: 3.4203804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03565875
• LogD (pH = 7.4): -1.3484924
• Log P: 1.8775525
• Molar Refractivity: 57.3319 cm^3
• Polarizability: 23.706905 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H8ClNO3

DETAILS

Sigma Aldrich - 34239

Legal Information
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