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100516-98-1 molecular structure
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4-methyl-1,3-thiazole-2-carbonitrile

ChemBase ID: 140840
Molecular Formular: C5H4N2S
Molecular Mass: 124.16366
Monoisotopic Mass: 124.00951914
SMILES and InChIs

SMILES:
Cc1csc(n1)C#N
Canonical SMILES:
Cc1csc(n1)C#N
InChI:
InChI=1S/C5H4N2S/c1-4-3-8-5(2-6)7-4/h3H,1H3
InChIKey:
ZLJOKRUAKFPDRN-UHFFFAOYSA-N

Cite this record

CBID:140840 http://www.chembase.cn/molecule-140840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,3-thiazole-2-carbonitrile
IUPAC Traditional name
4-methyl-1,3-thiazole-2-carbonitrile
Synonyms
4-Methylthiazole-2-carbonitrile
4-甲基噻唑-2-甲腈
CAS Number
100516-98-1
MDL Number
MFCD08276856
PubChem SID
24884679
162235078
PubChem CID
16218153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
664103 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.99704987  LogD (pH = 7.4) 0.99704987 
Log P 0.99704987  Molar Refractivity 31.0567 cm3
Polarizability 11.752156 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-39 °C expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C5H4N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 664103 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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