5-Methyl-2-thiophenecarboxylic acid - CAS 1918-79-2

Catalog:	BB014847
Product Name:	5-Methyl-2-thiophenecarboxylic acid
CAS:	1918-79-2
Synonyms:	5-methylthiophene-2-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-methylthiophene-2-carboxylic acid
Description:	5-Methyl-2-thiophenecarboxylic acid (CAS# 1918-79-2) is a useful research chemical.
Molecular Weight:	142.18
Molecular Formula:	C6H6O2S
Canonical SMILES:	CC1=CC=C(S1)C(=O)O
InChI:	InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChI Key:	VCNGNQLPFHVODE-UHFFFAOYSA-N
Boiling Point:	274.7 °C at 760 mmHg
Purity:	98 %
Density:	1.319 g/cm³
Appearance:	White to off-white powder
MDL:	MFCD00005439
LogP:	1.75470

Publication Number	Title	Priority Date
CN-113336932-A	Metal coordination catalyst for synthesizing carbon dioxide-based biodegradable material and application thereof	20210716
US-2021300912-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220
WO-2021127302-A1	2-(1h-indole-3-carbonyl)-thiazole-4-carboxamide derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
WO-2021119808-A1	Antiviral compounds, compositions and methods of use	20191216
CN-112480116-A	PKB inhibitors	20190911

PMID	Publication Date	Title	Journal
22199610	20111201	catena-Poly[[trimethyl-tin(IV)]-μ-5-methyl-thio-phene-2-carboxyl-ato-κO:O']	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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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Thiophenes

[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[13196-28-6]
2-Phenyl-1-(thiophen-2-yl)ethanone
[934080-82-7]
5-[(3,4-Dimethylphenoxy)methyl]thiophene-2-carboxylic acid
[851176-37-9]
2-Morpholino-2-(2-thienyl)ethylamine
[610259-52-4]
Ethyl 1-(thiophen-2-ylsulfonyl)piperidine-3-carboxylate
[937599-90-1]
Ethyl 2-((4-(thiophen-2-yl)pyrimidin-2-yl)thio)acetate

GHS Hazard Statement:	H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.00885060
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	142.00885060
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9