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55694-81-0 molecular structure
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1-methyl-1H-imidazole-2-sulfonyl chloride

ChemBase ID: 143439
Molecular Formular: C4H5ClN2O2S
Molecular Mass: 180.6127
Monoisotopic Mass: 179.97602609
SMILES and InChIs

SMILES:
Cn1ccnc1S(=O)(=O)Cl
Canonical SMILES:
Cn1ccnc1S(=O)(=O)Cl
InChI:
InChI=1S/C4H5ClN2O2S/c1-7-3-2-6-4(7)10(5,8)9/h2-3H,1H3
InChIKey:
VIGPKJYEYGGCLK-UHFFFAOYSA-N

Cite this record

CBID:143439 http://www.chembase.cn/molecule-143439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazole-2-sulfonyl chloride
IUPAC Traditional name
1-methylimidazole-2-sulfonyl chloride
Synonyms
1-Methyl-1H-imidazole-2-sulfonyl chloride
2-Chlorosulfonyl-1-methylimidazole
1-Methylimidazole-2-sulfonyl chloride
1-methyl-1H-imidazole-2-sulfonyl chloride
1-甲基-1H-咪唑-2-磺酰氯
2-氯磺酰基-1-甲基咪唑
1-甲基咪唑-2-磺酰氯
CAS Number
55694-81-0
MDL Number
MFCD16621450
PubChem SID
162237658
PubChem CID
11658383

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7090046  LogD (pH = 7.4) 0.7090049 
Log P 0.7090049  Molar Refractivity 37.577 cm3
Polarizability 15.155449 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-71 °C expand Show data source
Hydrophobicity(logP)
-1.985 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H5ClN2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 718211 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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