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24065-33-6 molecular structure
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5-chlorothiophene-2-carboxylic acid

ChemBase ID: 7247
Molecular Formular: C5H3ClO2S
Molecular Mass: 162.59412
Monoisotopic Mass: 161.95422802
SMILES and InChIs

SMILES:
c1(sc(cc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(s1)Cl
InChI:
InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey:
QZLSBOVWPHXCLT-UHFFFAOYSA-N

Cite this record

CBID:7247 http://www.chembase.cn/molecule-7247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chlorothiophene-2-carboxylic acid
IUPAC Traditional name
5-chlorothiophene-2-carboxylic acid
Synonyms
2-Chloro-5-carboxythiophene
5-Chlorothiophen-2-carboxylic acid
NSC 14776
5-Chlorothiophene-2-carboxylic acid
5-Chlorothiophene-2-carboxylic acid
2-Chlorothiophene-5-carboxylic acid
5-Chloro-2-thiophenecarboxylic acid
5-氯噻吩-2-羧酸
2-氯噻吩-5-甲酸
CAS Number
24065-33-6
EC Number
000-000-0
MDL Number
MFCD00041426
Beilstein Number
118361
PubChem SID
24882532
160970554
PubChem CID
95048

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3326368  H Acceptors
H Donor LogD (pH = 5.5) 0.16191117 
LogD (pH = 7.4) -1.1052303  Log P 2.3137507 
Molar Refractivity 34.1688 cm3 Polarizability 13.449741 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-152°C expand Show data source
151°C expand Show data source
152-154°C expand Show data source
154-158 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
XM8400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36-43 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H317-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H3ClO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 633003 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - C420500 external link
A metabolite of Rivaroxaban (R538000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brickner, S., et al.: J. Med. Chem., 39, 673 (1996)
  • • Sato, K., et al.: Eur. J. Pharmacol., 347, 231 (1996)
  • • Chang, P., et al.: IDrugs, 7, 50 (1996)
  • • Weinz, C., et al.: Drug Metab. Dispos., 37, 1056 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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