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157584-19-5 molecular structure
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3-ethyl-2-(2-hydroxyprop-1-en-1-yl)-1,3-benzothiazol-3-ium chloride

ChemBase ID: 137720
Molecular Formular: C12H14ClNOS
Molecular Mass: 255.76366
Monoisotopic Mass: 255.04846275
SMILES and InChIs

SMILES:
CC[n+]1c2ccccc2sc1/C=C(\C)/O.[Cl-]
Canonical SMILES:
CC[n+]1c(/C=C(/O)\C)sc2c1cccc2.[Cl-]
InChI:
InChI=1S/C12H13NOS.ClH/c1-3-13-10-6-4-5-7-11(10)15-12(13)8-9(2)14;/h4-8H,3H2,1-2H3;1H
InChIKey:
QAVZCDSARHLMCC-UHFFFAOYSA-N

Cite this record

CBID:137720 http://www.chembase.cn/molecule-137720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-2-(2-hydroxyprop-1-en-1-yl)-1,3-benzothiazol-3-ium chloride
IUPAC Traditional name
3-ethyl-2-(2-hydroxyprop-1-en-1-yl)-1,3-benzothiazol-3-ium chloride
Synonyms
3-Ethyl-2-(2-hydroxy-1-propenyl)benzothiazolium chloride
3-乙基-2-(2-羟基-1-丙烯基)氯化苯并噻唑
CAS Number
157584-19-5
MDL Number
MFCD00011762
PubChem SID
24857670
162231981
PubChem CID
23192492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
293652 external link Add to cart Please log in.
Data Source Data ID
PubChem 23192492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.644989  H Acceptors
H Donor LogD (pH = 5.5) -1.4756861 
LogD (pH = 7.4) -1.5443965  Log P -1.4744167 
Molar Refractivity 74.7209 cm3 Polarizability 25.481333 Å3
Polar Surface Area 24.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H14ClNOS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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