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4295-06-1 molecular structure
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4-chloro-2-methylquinoline

ChemBase ID: 78910
Molecular Formular: C10H8ClN
Molecular Mass: 177.63022
Monoisotopic Mass: 177.03452694
SMILES and InChIs

SMILES:
n1c2c(c(cc1C)Cl)cccc2
Canonical SMILES:
Cc1cc(Cl)c2c(n1)cccc2
InChI:
InChI=1S/C10H8ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3
InChIKey:
HQAIROMRVBVWSK-UHFFFAOYSA-N

Cite this record

CBID:78910 http://www.chembase.cn/molecule-78910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methylquinoline
IUPAC Traditional name
4-chloro-2-methyl-quinoline
Synonyms
4-chloro-2-methylquinoline
4-CHLOROQUINALDINE HYDROCHLORIDE
4-Chloroquinaldine
4-Chloroquinaldine
4-Chloro-2-methylquinoline
4-氯喹哪啶
4-氯-2-甲基喹啉
CAS Number
4295-06-1
EC Number
224-300-8
MDL Number
MFCD00006757
Beilstein Number
3522
PubChem SID
162043673
24849010
PubChem CID
77973

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.850083  LogD (pH = 7.4) 2.866107 
Log P 2.8663154  Molar Refractivity 49.3756 cm3
Polarizability 20.606909 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)
Melting Point
ca 25°C expand Show data source
Boiling Point
269-270 °C(lit.) expand Show data source
269-270°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.881 expand Show data source
0.881 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6220 expand Show data source
n20/D 1.622(lit.) expand Show data source
Hydrophobicity(logP)
3.325 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
26-37/39 expand Show data source
26-37-60 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H8ClN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220422 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 150231 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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