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157437-38-2 molecular structure
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5-chloroquinolin-8-yl trifluoromethanesulfonate

ChemBase ID: 142204
Molecular Formular: C10H5ClF3NO3S
Molecular Mass: 311.6648096
Monoisotopic Mass: 310.96307637
SMILES and InChIs

SMILES:
c1cc2c(ccc(c2nc1)OS(=O)(=O)C(F)(F)F)Cl
Canonical SMILES:
Clc1ccc(c2c1cccn2)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C10H5ClF3NO3S/c11-7-3-4-8(9-6(7)2-1-5-15-9)18-19(16,17)10(12,13)14/h1-5H
InChIKey:
ICTAEAXUAWQHSL-UHFFFAOYSA-N

Cite this record

CBID:142204 http://www.chembase.cn/molecule-142204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloroquinolin-8-yl trifluoromethanesulfonate
IUPAC Traditional name
5-chloroquinolin-8-yl trifluoromethanesulfonate
Synonyms
5-Chloro-8-quinolinetriflate
5-Chloro-8-quinolinetrifluoromethanesulfonate
5-氯-8-喹啉三氟甲磺酸酯
CAS Number
157437-38-2
MDL Number
MFCD07369729
PubChem SID
162236434
24883588
PubChem CID
14931934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
648507 external link Add to cart Please log in.
Data Source Data ID
PubChem 14931934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9456098  LogD (pH = 7.4) 3.9456549 
Log P 3.9456556  Molar Refractivity 59.9679 cm3
Polarizability 25.015812 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-83 °C(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H5ClF3NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 648507 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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