3,7-dichloroquinoline-8-carboxylic acid

• ChemBase ID: 129217
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
• Canonical SMILES: Clc1cnc2c(c1)ccc(c2C(=O)O)Cl
• InChI: InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)
• InChIKey: FFSSWMQPCJRCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloroquinoline-8-carboxylic acid
• IUPAC Traditional name: quinclorac
• Synonyms: Quinchlorac; Quinclorac; BAS 514H; Drive; Facet; Facet LA; Paramount; Parmount 75WG; BAS 514; 3,7-Dichloro-8-quinolinecarboxylic acid; Quinchlorac; 3,7-二氯-8-喹啉羧酸; 二氯喹啉酸

Database IDs

• CAS Number: 84087-01-4
• EC Number: 402-780-1
• MDL Number: MFCD00072495
• Beilstein Number: 7761858
• PubChem SID: 162223514; 24862494
• PubChem CID: 91739
• Chemspider ID: 82837
• Wikipedia Title: Quinclorac

CALCULATED PROPERTIES

• Acid pKa: -0.24713382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24093239
• LogD (pH = 7.4): -0.5276811
• Log P: 2.5552979
• Molar Refractivity: 56.8451 cm^3
• Polarizability: 23.08071 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: VB1984000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 24-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H5Cl2NO2

DETAILS

Sigma Aldrich - 36521

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

Toronto Research Chemicals - Q670300

Quinclorac is a disubstituted quinolinecarboxylic acid that is part of a new class of highly selective auxin herbicides. Quinclorac is used in rice to control dicotyledonous and monocotyledonous weeds, particularly barnyardgrass (Echinochloa crus-galli).

REFERENCES

• Haden, E. et al.: Proc. Br. Corp. Prot. Conf. Weeds, 1, 77 (1985)
• Chism, W.J. et al.: Weed Sci., 39, 62 (1985)
• Grossmann, K. et al.: Weed Sci., 46, 707 (1985)