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3033-82-7 molecular structure
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8-chloro-2-methylquinoline

ChemBase ID: 9848
Molecular Formular: C10H8ClN
Molecular Mass: 177.63022
Monoisotopic Mass: 177.03452694
SMILES and InChIs

SMILES:
c1(Cl)c2c(ccc(n2)C)ccc1
Canonical SMILES:
Cc1ccc2c(n1)c(Cl)ccc2
InChI:
InChI=1S/C10H8ClN/c1-7-5-6-8-3-2-4-9(11)10(8)12-7/h2-6H,1H3
InChIKey:
VVLYDFPOGMTMFJ-UHFFFAOYSA-N

Cite this record

CBID:9848 http://www.chembase.cn/molecule-9848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-chloro-2-methylquinoline
IUPAC Traditional name
8-chloro-2-methylquinoline
Synonyms
8-Chloroquinaldine
8-Chloro-2-methylquinoline
8-Chloroquinaldine
8-chloro-2-methylquinoline
8-氯-2-甲基喹啉
CAS Number
3033-82-7
EC Number
000-000-0
MDL Number
MFCD00051764
Beilstein Number
119193
PubChem SID
160973155
PubChem CID
221113

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8611557  LogD (pH = 7.4) 2.86625 
Log P 2.8663154  Molar Refractivity 49.3756 cm3
Polarizability 20.620377 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
64-68 °C expand Show data source
65-68°C expand Show data source
66-68°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683914 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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