5-Methyl-2-thiophenecarboxaldehyde - CAS 13679-70-4

Catalog:	BB008415
Product Name:	5-Methyl-2-thiophenecarboxaldehyde
CAS:	13679-70-4
Synonyms:	5-methylthiophene-2-carbaldehyde

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Computed Properties

IUPAC Name:	5-methylthiophene-2-carbaldehyde
Description:	5-Methyl-2-thiophenecarboxaldehyde (CAS# 13679-70-4) is a useful research chemical.
Molecular Weight:	126.18
Molecular Formula:	C6H6OS
Canonical SMILES:	CC1=CC=C(S1)C=O
InChI:	InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI Key:	VAUMDUIUEPIGHM-UHFFFAOYSA-N
Boiling Point:	92-93 °C (12 mmHg)
Density:	1.18 g/cm³
Solubility:	Soluble in most organic solvents
Appearance:	Clear yellow to brown liquid
MDL:	MFCD00005434
LogP:	1.86900

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
WO-2021087309-A1	Food bowl kit	20191031
WO-2021045879-A1	Synthesis of deuterated aldehydes	20190903
US-2021015957-A1	Method of atomizing a fluid composition	20190717
US-2021015958-A1	Method of atomizing a fluid composition	20190717

PMID	Publication Date	Title	Journal
22064921	20110901	1,1'-(2,5-Dimethyl-thio-phene-3,4-di-yl)diethanone	Acta crystallographica. Section E, Structure reports online
21579466	20100519	1-(2-Hydr-oxy-5-methyl-phen-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online
20146478	20100310	Investigation of the aroma-active compounds formed in the maillard reaction between glutathione and reducing sugars	Journal of agricultural and food chemistry
21582577	20090325	2-Methyl-3-(5-methyl-2-thien-yl)-5-phenyl-perhydro-pyrrolo[3,4-d]isoxazole-4,6-dione	Acta crystallographica. Section E, Structure reports online
21581579	20081213	N-[(E)-(5-Methyl-thio-phen-2-yl)methyl-idene]-1H-1,2,4-triazol-3-amine	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (97.65%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	92.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.01393598
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.01393598
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8