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101012-12-8 molecular structure
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2-chloro-1,3-thiazole-5-carboxylic acid

ChemBase ID: 41895
Molecular Formular: C4H2ClNO2S
Molecular Mass: 163.58218
Monoisotopic Mass: 162.94947699
SMILES and InChIs

SMILES:
c1(sc(nc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cnc(s1)Cl
InChI:
InChI=1S/C4H2ClNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
InChIKey:
HNJOKQPEJIWTRF-UHFFFAOYSA-N

Cite this record

CBID:41895 http://www.chembase.cn/molecule-41895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-chloro-1,3-thiazole-5-carboxylic acid
Synonyms
2-Chloro-5-carboxy-1,3-thiazole
2-Chloro-1,3-thiazole-5-carboxylic acid 97%
2-Chloro-1,3-thiazole-5-carboxylic acid
CAS Number
101012-12-8
MDL Number
MFCD02187331
PubChem SID
162046658
PubChem CID
1481389

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2027745  H Acceptors
H Donor LogD (pH = 5.5) -0.9386844 
LogD (pH = 7.4) -2.1088922  Log P 1.3360753 
Molar Refractivity 33.3326 cm3 Polarizability 12.7384 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165.5-167°C expand Show data source
166 - 168 °C expand Show data source
166-168°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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