7-chloro-3-methylquinoline-8-carboxylic acid

• ChemBase ID: 158367
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl
• Canonical SMILES: Cc1cnc2c(c1)ccc(c2C(=O)O)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
• InChIKey: ALZOLUNSQWINIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methylquinoline-8-carboxylic acid
• IUPAC Traditional name: quinmerac
• Synonyms: BAS 518; BAS 51802H; BAS 518H; Quinmerac; 7-Chloro-3-methyl-8-quinolinecarboxylic acid; Quinmerac; 7-氯-3-甲基-8-喹啉羧酸; 氯甲喹啉酸

Database IDs

• CAS Number: 90717-03-6
• EC Number: 402-790-6
• MDL Number: MFCD00145199
• Beilstein Number: 8392904
• PubChem SID: 24862495; 162252503
• PubChem CID: 91749

CALCULATED PROPERTIES

• Acid pKa: 0.5786277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02878197
• LogD (pH = 7.4): -0.6074208
• Log P: 1.4935073
• Molar Refractivity: 57.0815 cm^3
• Polarizability: 22.919252 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Crystalline Solid
• Melting Point: 244°C

Safety Information

• RTECS: VB1981800
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H8ClNO2

DETAILS

Sigma Aldrich - 36522

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

Toronto Research Chemicals - Q696500

Auxin-type herbicide.

REFERENCES

• Ecker, J., et al.: Science, 268, 667 (1995)
• Grossmann, K., et al.: Pestic. Sci., 52, 111 (1995)
• Martin, P., et al.: Environ. Toxicol. Chem. 19, 2987 (1995)
• Grossmann, K., et al.: J. Exp. Bot., 52, 1811 (1995)
• van Eerd, L., et al.: Weed Res., 44, 355