Methyl 2-Thiophenecarboxylate - CAS 5380-42-7

Catalog:	BB028352
Product Name:	Methyl 2-Thiophenecarboxylate
CAS:	5380-42-7
Synonyms:	2-thiophenecarboxylic acid methyl ester; methyl thiophene-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl thiophene-2-carboxylate
Description:	Methyl 2-Thiophenecarboxylate (CAS# 5380-42-7) is a useful research chemical.
Molecular Weight:	142.18
Molecular Formula:	C6H6O2S
Canonical SMILES:	COC(=O)C1=CC=CS1
InChI:	InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChI Key:	PGBFYLVIMDQYMS-UHFFFAOYSA-N
Boiling Point:	200.2 °C / 760 mmHg
Density:	1.23 g/cm³
Solubility:	2244 mg/L at 25 °C (est)
Storage:	Keep in dark place. Inert atmosphere. Room temperature.
MDL:	MFCD00016895
LogP:	1.53470

Publication Number	Title	Priority Date
JP-2021152083-A	Pest control method	20210702
JP-2021152084-A	Pest control method	20210702
JP-2021152085-A	Pest control method	20210702
CN-113214106-A	Method for efficiently synthesizing primary amide and N-methyl secondary amide compounds	20210622
JP-2021138753-A	Pest control method for harmful arthropods using heterocyclic compounds	20210610

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (50%): 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:	114
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:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.00885060
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2