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26530-20-1 molecular structure
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2-octyl-2,3-dihydro-1,2-thiazol-3-one

ChemBase ID: 158446
Molecular Formular: C11H19NOS
Molecular Mass: 213.33966
Monoisotopic Mass: 213.11873523
SMILES and InChIs

SMILES:
CCCCCCCCn1c(=O)ccs1
Canonical SMILES:
CCCCCCCCn1sccc1=O
InChI:
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
InChIKey:
JPMIIZHYYWMHDT-UHFFFAOYSA-N

Cite this record

CBID:158446 http://www.chembase.cn/molecule-158446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-octyl-2,3-dihydro-1,2-thiazol-3-one
IUPAC Traditional name
3(2H)-isothiazolone, 2-octyl-
Synonyms
2-Octyl-4-isothiazolin-3-one
Pancil
RH 893
SD 888
Skane 8
Kathon
Octhilinone
2-Octyl-3(2H)-isothiazolone
Octhilinone
2-Octyl-4-isothiazolin-3-one
2-Octylisothiazol-3(2H)-one
N-辛基异噻唑啉酮
辛噻酮
2-辛基-4-异噻唑啉-3-酮
CAS Number
26530-20-1
EC Number
247-761-7
MDL Number
MFCD00072473
Beilstein Number
1211137
PubChem SID
162252582
24869742
PubChem CID
33528

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3331895  LogD (pH = 7.4) 3.3331895 
Log P 3.3331895  Molar Refractivity 62.7879 cm3
Polarizability 24.297495 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Light Yellow Oil expand Show data source
Boiling Point
120°C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
NX8156900 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2922 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
22-23/24-34-43-50/53 expand Show data source
Safety Statements
26-36/37/39-45-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H314-H317-H331-H410 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338-P310-P501 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 2 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H19NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 46078 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - O239300 external link
Fungicide. Antimicrobial agent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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