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90717-03-6 molecular structure
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7-chloro-3-methylquinoline-8-carboxylic acid

ChemBase ID: 158367
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

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

Cite this record

CBID:158367 http://www.chembase.cn/molecule-158367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
90717-03-6
EC Number
402-790-6
MDL Number
MFCD00145199
Beilstein Number
8392904
PubChem SID
24862495
162252503
PubChem CID
91749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.5786277  H Acceptors
H Donor LogD (pH = 5.5) -0.02878197 
LogD (pH = 7.4) -0.6074208  Log P 1.4935073 
Molar Refractivity 57.0815 cm3 Polarizability 22.919252 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Crystalline Solid expand Show data source
Melting Point
244°C expand Show data source
RTECS
VB1981800 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H8ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 36522 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - Q696500 external link
Auxin-type herbicide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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
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PATENTS

PATENTS

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INTERNET

INTERNET

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