Methyl 5-Bromothiophene-3-carboxylate - CAS 88770-19-8

Catalog:	BB039195
Product Name:	Methyl 5-Bromothiophene-3-carboxylate
CAS:	88770-19-8
Synonyms:	5-bromo-3-thiophenecarboxylic acid methyl ester; methyl 5-bromothiophene-3-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-bromothiophene-3-carboxylate
Description:	Methyl 5-Bromothiophene-3-carboxylate (CAS# 88770-19-8) is a useful research chemical.
Molecular Weight:	221.07
Molecular Formula:	C6H5BrO2S
Canonical SMILES:	COC(=O)C1=CSC(=C1)Br
InChI:	InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-5(7)10-3-4/h2-3H,1H3
InChI Key:	VFWZOBQPAHYSDL-UHFFFAOYSA-N
Appearance:	Solid
LogP:	2.29720

Publication Number	Title	Priority Date
CN-113072546-A	Five-membered heteroaromatic derivative and preparation method and application thereof	20200106
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GHS Hazard Statement:	H302 (100%): 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:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.91936
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	219.91936
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5