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68236-20-4 molecular structure
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2-chloro-7-methoxyquinoline-3-carbaldehyde

ChemBase ID: 40298
Molecular Formular: C11H8ClNO2
Molecular Mass: 221.63972
Monoisotopic Mass: 221.02435618
SMILES and InChIs

SMILES:
n1c(c(cc2c1cc(cc2)OC)C=O)Cl
Canonical SMILES:
COc1ccc2c(c1)nc(c(c2)C=O)Cl
InChI:
InChI=1S/C11H8ClNO2/c1-15-9-3-2-7-4-8(6-14)11(12)13-10(7)5-9/h2-6H,1H3
InChIKey:
WRXZCLBKDXISQA-UHFFFAOYSA-N

Cite this record

CBID:40298 http://www.chembase.cn/molecule-40298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-7-methoxyquinoline-3-carbaldehyde
IUPAC Traditional name
2-chloro-7-methoxyquinoline-3-carbaldehyde
Synonyms
2-Chloro-7-methoxy-3-quinolinecarbaldehyde
2-chloro-7-methoxyquinoline-3-carbaldehyde
2-Chloro-7-methoxyquinoline-3-carboxaldehyde
2-Chloro-7-methoxy-quinoline-3-carbaldehyde
CAS Number
68236-20-4
MDL Number
MFCD02227048
PubChem SID
162045061
PubChem CID
2064010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.509952  LogD (pH = 7.4) 2.5099535 
Log P 2.5099535  Molar Refractivity 58.8926 cm3
Polarizability 23.292568 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196 - 198 °C expand Show data source
196-198°C expand Show data source
84 - 86°C expand Show data source
Hydrophobicity(logP)
2.934 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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