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13750-68-0 molecular structure
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4-methyl-1,3-thiazole-2-carbaldehyde

ChemBase ID: 82240
Molecular Formular: C5H5NOS
Molecular Mass: 127.1643
Monoisotopic Mass: 127.00918479
SMILES and InChIs

SMILES:
s1c(nc(c1)C)C=O
Canonical SMILES:
Cc1csc(n1)C=O
InChI:
InChI=1S/C5H5NOS/c1-4-3-8-5(2-7)6-4/h2-3H,1H3
InChIKey:
NYMCQLLAIMUVSY-UHFFFAOYSA-N

Cite this record

CBID:82240 http://www.chembase.cn/molecule-82240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,3-thiazole-2-carbaldehyde
IUPAC Traditional name
4-methyl-1,3-thiazole-2-carbaldehyde
Synonyms
2-Formyl-4-methyl-1,3-thiazole
4-Methyl-1,3-thiazole-2-carboxaldehyde
4-Methyl-2-thiazolecarboxaldehyde
4-methyl-1,3-thiazole-2-carbaldehyde
4-甲基-2-噻唑甲醛
CAS Number
13750-68-0
MDL Number
MFCD00022450
PubChem SID
24883566
162069359
PubChem CID
4263432

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1421436  LogD (pH = 7.4) 1.1421487 
Log P 1.1421487  Molar Refractivity 31.9059 cm3
Polarizability 11.83427 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72-74 °C/9 mmHg(lit.) expand Show data source
72-74°C/9mm expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
67°C expand Show data source
Density
1.183 expand Show data source
1.183 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.560 expand Show data source
n20/D 1.5600(lit.) expand Show data source
Hydrophobicity(logP)
0.909 expand Show data source
Storage Warning
Harmful/Keep Cold/Store under Argon 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
22-36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H319 expand Show data source
GHS Precautionary statements
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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H5NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 649740 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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