5-Methylthiophene-3-carbaldehyde - CAS 29421-72-5

Catalog:	BB074118
Product Name:	5-Methylthiophene-3-carbaldehyde
CAS:	29421-72-5
Synonyms:	4-Methyl-(9CI)-1H-imidazole-2-carboxylic Acid; 4-Methyl-1H-imidazole-2-carboxylic Acid; 4-Methylimidazole-2-carboxylic Acid

Technical Data

IUPAC Name:	5-methylthiophene-3-carbaldehyde
Description:	5-Methyl-1H-imidazole-2-carboxylic acid (cas# 70631-93-5) is a useful research chemical. It is in the chemical composition of steam and solvent crude oil extracts from azadirachta indica leaves. It is also in the slurry composition for chemical mechanical polishing of metal cable.
Molecular Weight:	126.17
Molecular Formula:	C6H6OS
Canonical SMILES:	CC1=CC(=CS1)C=O
InChI:	InChI=1S/C6H6OS/c1-5-2-6(3-7)4-8-5/h2-4H,1H3
InChI Key:	XITNVIKTFZONKR-UHFFFAOYSA-N
References:	Babatunde, D. E., et al. Chem. Data Collections, (2020); So, H. G., Kim, S. J., Repub. Korean Kongkae Taeho Kongbo, 10pp., (2018).

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:	45.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5