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73568-26-0 molecular structure
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2-chloro-8-methylquinoline-3-carbaldehyde

ChemBase ID: 113298
Molecular Formular: C11H8ClNO
Molecular Mass: 205.64032
Monoisotopic Mass: 205.02944156
SMILES and InChIs

SMILES:
n1c(c(cc2c1c(ccc2)C)C=O)Cl
Canonical SMILES:
O=Cc1cc2cccc(c2nc1Cl)C
InChI:
InChI=1S/C11H8ClNO/c1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h2-6H,1H3
InChIKey:
YPBRSXNRWFUUOE-UHFFFAOYSA-N

Cite this record

CBID:113298 http://www.chembase.cn/molecule-113298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-8-methylquinoline-3-carbaldehyde
IUPAC Traditional name
2-chloro-8-methylquinoline-3-carbaldehyde
Synonyms
2-chloro-8-methyl-3-quinolinecarbaldehyde
2-Chloro-8-methylquinoline-3-carboxaldehyde
2-Chloro-8-methylquinoline-3-carbaldehyde
2-Chloro-8-methyl-quinoline-3-carbaldehyde
2-氯-8-甲基喹啉-3-甲醛
CAS Number
73568-26-0
MDL Number
MFCD02227041
PubChem SID
24878097
162097952
PubChem CID
689082

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1810455  LogD (pH = 7.4) 3.181046 
Log P 3.181046  Molar Refractivity 57.4706 cm3
Polarizability 22.543228 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-141 °C(lit.) expand Show data source
139 - 141°C expand Show data source
Partition Coefficient
3.363 expand Show data source
Hydrophobicity(logP)
3.216 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H8ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 535656 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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