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86-59-9 molecular structure
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quinoline-8-carboxylic acid

ChemBase ID: 10756
Molecular Formular: C10H7NO2
Molecular Mass: 173.16808
Monoisotopic Mass: 173.04767847
SMILES and InChIs

SMILES:
c1cc(c2c(c1)cccn2)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1nccc2
InChI:
InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)
InChIKey:
QRDZFPUVLYEQTA-UHFFFAOYSA-N

Cite this record

CBID:10756 http://www.chembase.cn/molecule-10756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoline-8-carboxylic acid
IUPAC Traditional name
8-quinolinecarboxylic acid
Synonyms
8-Quinolinecarboxylic acid
Quinoline-8-carboxylic acid
Quinoline-8-carboxylic acid
8-Carboxyquinoline
8-Quinolinecarboxylic acid
8-喹啉甲酸
喹啉-8-羧酸
CAS Number
86-59-9
EC Number
000-000-0
MDL Number
MFCD00047619
Beilstein Number
19176
Merck Index
148070
PubChem SID
24862841
160974063
PubChem CID
66582

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7626371  H Acceptors
H Donor LogD (pH = 5.5) -0.015744654 
LogD (pH = 7.4) -1.5188011  Log P 1.5261059 
Molar Refractivity 47.2355 cm3 Polarizability 19.273804 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)
Melting Point
183-185 °C(lit.) expand Show data source
185-189°C expand Show data source
185-189°C expand Show data source
187°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 367796 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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