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15679-12-6 molecular structure
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2-ethyl-4-methyl-1,3-thiazole

ChemBase ID: 90524
Molecular Formular: C6H9NS
Molecular Mass: 127.20736
Monoisotopic Mass: 127.04557029
SMILES and InChIs

SMILES:
n1c(scc1C)CC
Canonical SMILES:
CCc1scc(n1)C
InChI:
InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3
InChIKey:
VGRVKVGGUPOCMT-UHFFFAOYSA-N

Cite this record

CBID:90524 http://www.chembase.cn/molecule-90524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-4-methyl-1,3-thiazole
IUPAC Traditional name
2-ethyl-4-methyl-1,3-thiazole
Synonyms
2-Ethyl-4-methylthiazole
2-Ethyl-4-methylthiazole
2-乙基-4-甲基噻唑
CAS Number
15679-12-6
EC Number
239-757-9
MDL Number
MFCD00036621
PubChem SID
24901532
24866511
162077321
PubChem CID
27440
FEMA ID
3680
Council of Europe Number
11612
Flavis Number
15.033

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5841739  LogD (pH = 7.4) 1.5869735 
Log P 1.5870093  Molar Refractivity 34.9255 cm3
Polarizability 13.462271 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
160-162°C expand Show data source
161-162 °C(lit.) expand Show data source
161-162°C expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
54°C expand Show data source
54°C(130°F) expand Show data source
Density
1.026 expand Show data source
1.026 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.505 expand Show data source
n20/D 1.505(lit.) expand Show data source
Organoleptic
nutty; green expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C6H9NS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423599 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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