5,7-dichloro-4-(4-fluorophenoxy)quinoline

• ChemBase ID: 158333
• Molecular Formular: C15H8Cl2FNO
• Molecular Mass: 308.1345232
• Monoisotopic Mass: 306.99669746
• SMILES: c1cc(ccc1Oc1ccnc2c1c(cc(c2)Cl)Cl)F
• Canonical SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
• InChI: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
• InChIKey: WRPIRSINYZBGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
• IUPAC Traditional name: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
• Synonyms: 5,7-Dichloro-4-(4-fluorophenoxy)quinoline; Legend; Quinoxyfen; (5,7-Dichloro-4-quinolyl) (4-fluorophenyl) ether; Quinoxyfen; (5,7-二氯-4-喹啉基)-(4-氟苯基)醚; 喹氧灵

Database IDs

• CAS Number: 124495-18-7
• MDL Number: MFCD03265638
• PubChem SID: 162252469; 24870174
• PubChem CID: 3391107

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.971066
• LogD (pH = 7.4): 4.9818397
• Log P: 4.981979
• Molar Refractivity: 76.0461 cm^3
• Polarizability: 30.686615 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 107-109°C
• Flash Point: >100 °C; >212 °F

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H8Cl2FNO

DETAILS

Sigma Aldrich - 46439

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - Q765500

Agricultural fungicide.

REFERENCES

• Lagunas-Allue, L., et al.: Anal. Bioanal. Chem., 398, 1509 (2010)
• Wong, J., et al.: J. Agric. Food Chem., 58, 5897 (2010)
• Corrales, M., et al.: Food Chem. Toxicol., 48, 3471 (2010)