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

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Computed Properties

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

Publication Number	Title	Priority Date
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CN-112250638-A	1, 3-diaryl-1, 2, 4-triazole compound and preparation method and application thereof	20201113
CN-111704607-A	Quinolinone compound and preparation method and application thereof	20200708
CN-111718336-A	Quinolinone Schiff base compound and preparation method and application thereof	20200708
CN-111747939-A	Quinolinone thiosemicarbazone compound and preparation method and application thereof	20200708

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

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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

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