2-Bromo-3-methylthiophene - CAS 14282-76-9

Catalog:	BB009449
Product Name:	2-Bromo-3-methylthiophene
CAS:	14282-76-9
Synonyms:	2-bromo-3-methylthiophene

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Computed Properties

IUPAC Name:	2-bromo-3-methylthiophene
Description:	2-Bromo-3-methylthiophene (CAS# 14282-76-9) is used to prepare pyrazolo[3,4-d]pyrimidine derivatives as inhibitors of human enterovirus, coxsackievirus, echovirus, influenza virus, herpes simplex virus and rhinovirus. It is also used in the synthesis of oral α7 nicotinic receptor agonists.
Molecular Weight:	177.06
Molecular Formula:	C5H5BrS
Canonical SMILES:	CC1=C(SC=C1)Br
InChI:	InChI=1S/C5H5BrS/c1-4-2-3-7-5(4)6/h2-3H,1H3
InChI Key:	YYJBWYBULYUKMR-UHFFFAOYSA-N
Boiling Point:	173-176 °C
Density:	1.572 g/cm³
MDL:	MFCD00059741
LogP:	2.81900

Publication Number	Title	Priority Date
CN-111676539-A	Breathable and antibacterial functional fabric and preparation method thereof	20200519
WO-2021191872-A1	Heteroaryl-substituted macrocyclic flu endonuclease inhibitors	20200326
CN-112457328-A	Synthesis of FT 4-based organic semiconductor small molecules by Pd-catalyzed direct (hetero) arylation or direct alkenylation	20190906
US-2021074930-A1	Synthesis of ft4-based organic semiconducting small molecules by pd-catalyzed direct (hetero)arylation or direct alkenylation	20190906
CN-110117270-A	A kind of 3-(thiophene -2- base) cyclohexanone framework compound preparation method	20190618

PMID	Publication Date	Title	Journal
17784956	20070904	Development of potential manufacturing routes for substituted thiophenes--preparation of halogenated 2-thiophenecarboxylic acid derivatives as building blocks for a new family of 2,6-dihaloaryl 1,2,4-triazole insecticides	Beilstein journal of organic chemistry
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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[113387-75-0]
Methyl 3-hydroxy-5-(1H-pyrazol-1-yl)thiophene-2-carboxylate
[610259-52-4]
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[937599-90-1]
Ethyl 2-((4-(thiophen-2-yl)pyrimidin-2-yl)thio)acetate

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GHS Hazard Statement:	H302 (97.78%): 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, P310, P312, P321, P322, P330, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	65.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.92953
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	175.92953
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3