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612-62-4 molecular structure
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2-chloroquinoline

ChemBase ID: 67782
Molecular Formular: C9H6ClN
Molecular Mass: 163.60364
Monoisotopic Mass: 163.01887688
SMILES and InChIs

SMILES:
n1c(ccc2ccccc12)Cl
Canonical SMILES:
Clc1ccc2c(n1)cccc2
InChI:
InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey:
OFUFXTHGZWIDDB-UHFFFAOYSA-N

Cite this record

CBID:67782 http://www.chembase.cn/molecule-67782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloroquinoline
IUPAC Traditional name
2-chloroquinoline
Synonyms
2-Chloroquinoline
2-Chloroquinoline
2-氯喹啉
CAS Number
612-62-4
EC Number
210-317-8
MDL Number
MFCD00006741
Beilstein Number
112561
PubChem SID
24892924
24854441
162033517
PubChem CID
11928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9551177  LogD (pH = 7.4) 2.9551222 
Log P 2.9551222  Molar Refractivity 45.8454 cm3
Polarizability 18.895536 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
methanol: soluble0.1 g/mL, clear expand Show data source
Melting Point
34 - 37°C expand Show data source
34-36 °C expand Show data source
34-37 °C(lit.) expand Show data source
34-37°C expand Show data source
34-37°C expand Show data source
Boiling Point
265-267°C expand Show data source
266-267 °C(lit.) expand Show data source
266-267°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.23 expand Show data source
1.23 g/mL at 25 °C(lit.) expand Show data source
1.230 expand Show data source
Hydrophobicity(logP)
2.826 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
VB2320000 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
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
26-37 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
P280G-P305+P351+P338-P337+P313 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H6ClN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208668 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C70401 external link
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reaction with benzotriazole, followed by cyclization with loss of nitrogen, gives the indolo[2,3-b]quinoline ring system for use in novel cytotoxic DNA topoisomerase II inhibitors: J. Med. Chem., 37, 3503 (1994):
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PATENTS

PATENTS

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INTERNET

INTERNET

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