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635-27-8 molecular structure
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5-chloroquinoline

ChemBase ID: 88795
Molecular Formular: C9H6ClN
Molecular Mass: 163.60364
Monoisotopic Mass: 163.01887688
SMILES and InChIs

SMILES:
n1cccc2c(cccc12)Cl
Canonical SMILES:
Clc1cccc2c1cccn2
InChI:
InChI=1S/C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
InChIKey:
HJSRGOVAIOPERP-UHFFFAOYSA-N

Cite this record

CBID:88795 http://www.chembase.cn/molecule-88795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloroquinoline
IUPAC Traditional name
5-chloroquinoline
Synonyms
5-Chloroquinoline
5-Chloroquinoline
5-氯喹啉
CAS Number
635-27-8
MDL Number
MFCD00239413
Beilstein Number
114722
PubChem SID
24854449
162075701
PubChem CID
69458

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7279394  LogD (pH = 7.4) 2.7348561 
Log P 2.734945  Molar Refractivity 44.7841 cm3
Polarizability 18.839355 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
28-32 °C expand Show data source
28-32°C expand Show data source
Storage Warning
Irritant/Keep Cold/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
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H6ClN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 24098 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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