5-Chloro-2-thiophenecarboxaldehyde - CAS 7283-96-7
Catalog: |
BB034705 |
Product Name: |
5-Chloro-2-thiophenecarboxaldehyde |
CAS: |
7283-96-7 |
Synonyms: |
5-chlorothiophene-2-carbaldehyde |
IUPAC Name: | 5-chlorothiophene-2-carbaldehyde |
Description: | 5-Chloro-2-thiophenecarboxaldehyde (CAS# 7283-96-7) is used in the evaluation of 2-benzylidene-1-tetralone derivative as antagonists of A1 and A2A adenosine receptors. |
Molecular Weight: | 146.59 |
Molecular Formula: | C5H3ClOS |
Canonical SMILES: | C1=C(SC(=C1)Cl)C=O |
InChI: | InChI=1S/C5H3ClOS/c6-5-2-1-4(3-7)8-5/h1-3H |
InChI Key: | VWYFITBWBRVBSW-UHFFFAOYSA-N |
Boiling Point: | 221 °C |
Density: | 1.429 g/cm3 |
MDL: | MFCD00047090 |
LogP: | 2.21400 |
GHS Hazard Statement: | H302 (86.96%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21589064 | 20101023 | N,N'-Bis[(E)-(5-chloro-2-thienyl)methyl-idene]ethane-1,2-diamine | Acta crystallographica. Section E, Structure reports online |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 96.4 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 145.9593136 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 145.9593136 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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