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693-95-8 molecular structure
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693-95-8 molecular structure
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4-methyl-1,3-thiazole

ChemBase ID: 8370
Molecular Formular: C4H5NS
Molecular Mass: 99.1542
Monoisotopic Mass: 99.01427017
SMILES and InChIs

SMILES:
 c1(ncsc1)C
Canonical SMILES:
 Cc1cscn1
InChI:
 InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChIKey:
 QMHIMXFNBOYPND-UHFFFAOYSA-N

Cite this record

CBID:8370 http://www.chembase.cn/molecule-8370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,3-thiazole
IUPAC Traditional name
4-methylthiazole
Synonyms
4-Methylthiazole
4-Methylthiazole
4-甲基噻唑
CAS Number
693-95-8
EC Number
211-764-1
MDL Number
MFCD00005340
Beilstein Number
105228
PubChem SID
24901856
24851621
160971677
PubChem CID
12748
FEMA ID
3716
Council of Europe Number
11627
Flavis Number
15.035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich W371602 external link Add to cart 193925 external link Add to cart
MP Biomedicals 05221109 external link Add to cart
Alfa Aesar A15428 external link Add to cart
Matrix Scientific 003948 external link Add to cart
A&J Pharmtech AJA-O9531 external link Add to cart
PubChem 12748 external link
Bide Pharmatech BD22222
Data Source Data ID Price
Sigma Aldrich
W371602 external link Add to cart Please log in.
193925 external link Add to cart Please log in.
MP Biomedicals
05221109 external link Add to cart Please log in.
Alfa Aesar
A15428 external link Add to cart Please log in.
Matrix Scientific
003948 external link Add to cart Please log in.
A&J Pharmtech
AJA-O9531 external link Add to cart Please log in.
Bide Pharmatech
BD22222 Please log in.
Data Source Data ID
PubChem 12748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 1  H Donor 0 
LogD (pH = 5.5) 0.7628671  LogD (pH = 7.4) 0.7634019 
Log P 0.7634088  Molar Refractivity 25.8579 cm3
Polarizability 9.872806 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds 0  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
133°C expand Show data source
133-134 °C(lit.) expand Show data source
133-134°C expand Show data source
133-134°C expand Show data source
Flash Point
32 °C expand Show data source
32°C(89°F) expand Show data source
89.6 °F expand Show data source
Density
1.09 g/mL at 25 °C(lit.) expand Show data source
1.090 expand Show data source
1.090 g/ml expand Show data source
1.093 expand Show data source
Refractive Index
1.5240 expand Show data source
n20/D 1.524(lit.) expand Show data source
Organoleptic
nutty; green expand Show data source
Storage Warning
IRRITANT-HARMFUL, STENCH expand Show data source
RTECS
XJ5096000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
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
10-22-36/37/38 expand Show data source
10-22-37/38-41 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
16-26-39 expand Show data source
26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
true expand Show data source
是 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H315-H318-H335 expand Show data source
H301-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-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
97% expand Show data source
98% expand Show data source
99% 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
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H5NS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221109 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W371602 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum
Sigma Aldrich - 193925 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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