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335196-05-9 molecular structure
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2-chloro-8-ethylquinoline-3-carbaldehyde

ChemBase ID: 19181
Molecular Formular: C12H10ClNO
Molecular Mass: 219.6669
Monoisotopic Mass: 219.04509163
SMILES and InChIs

SMILES:
n1c(c(cc2c1c(ccc2)CC)C=O)Cl
Canonical SMILES:
CCc1cccc2c1nc(Cl)c(c2)C=O
InChI:
InChI=1S/C12H10ClNO/c1-2-8-4-3-5-9-6-10(7-15)12(13)14-11(8)9/h3-7H,2H2,1H3
InChIKey:
OCNAMDQJNZGZIH-UHFFFAOYSA-N

Cite this record

CBID:19181 http://www.chembase.cn/molecule-19181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-8-ethylquinoline-3-carbaldehyde
IUPAC Traditional name
2-chloro-8-ethylquinoline-3-carbaldehyde
Synonyms
2-Chloro-8-ethyl-quinoline-3-carbaldehyde
CAS Number
335196-05-9
MDL Number
MFCD02587932
PubChem SID
160982488
PubChem CID
11287449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11287449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6256142  LogD (pH = 7.4) 3.6256146 
Log P 3.6256146  Molar Refractivity 62.0716 cm3
Polarizability 24.386997 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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