5-Ethyl-2-thiophenecarboxaldehyde - CAS 36880-33-8

Catalog:	BB023122
Product Name:	5-Ethyl-2-thiophenecarboxaldehyde
CAS:	36880-33-8
Synonyms:	5-ethylthiophene-2-carbaldehyde

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Computed Properties

IUPAC Name:	5-ethylthiophene-2-carbaldehyde
Description:	5-Ethyl-2-thiophenecarboxaldehyde (CAS# 36880-33-8 ) is a useful research chemical.
Molecular Weight:	140.20
Molecular Formula:	C7H8OS
Canonical SMILES:	CCC1=CC=C(S1)C=O
InChI:	InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3
InChI Key:	CLQXZICUPGZTPE-UHFFFAOYSA-N
Boiling Point:	65 °C (2 mmHg)
Melting Point:	64-66 °C
Purity:	95 %
Density:	1.12 g/cm³
Appearance:	Colorless to yellow to brown liquid
Storage:	Refrigerator
MDL:	MFCD00143457
LogP:	2.12300

Publication Number	Title	Priority Date
US-2021009999-A1	Amphiphilic polynucleotides	20190712
US-2020390731-A1	Manipulation of the retinoic acid signaling pathway	20171117
US-2020181128-A1	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901
WO-2019043103-A1	3-HYDROXY-IMIDAZOLIDIN-4-ONE COMPOUNDS AS INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE	20170901
EP-3676263-A1	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901

PMID	Publication Date	Title	Journal
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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GHS Hazard Statement:	H302 (98.89%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.02958605
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.02958605
Rotatable Bond Count:	2
Topological Polar Surface Area:	45.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2