trans-3-(4-Bromothiophen-2-yl)acrylic acid - CAS 103686-16-4

Catalog:	BB001198
Product Name:	trans-3-(4-Bromothiophen-2-yl)acrylic acid
CAS:	103686-16-4
Synonyms:	(E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	(E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid
Description:	trans-3-(4-Bromothiophen-2-yl)acrylic acid (CAS# 103686-16-4 ) is a useful research chemical.
Molecular Weight:	233.08
Molecular Formula:	C7H5BrO2S
Canonical SMILES:	C1=C(SC=C1Br)C=CC(=O)O
InChI:	InChI=1S/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)/b2-1+
InChI Key:	VHKFUECAKTYKCR-OWOJBTEDSA-N
Purity:	95 %
MDL:	MFCD00051662
LogP:	2.60840

Publication Number	Title	Priority Date
CN-113024573-A	Epodophyllotoxin derivative, preparation method and application thereof in preparation of antitumor drugs	20191224
WO-2017125946-A1	(e)-4-(4-acrylamidophenoxy)-n-methylpicolinamide conjugates as potential anticancer agents	20160120
WO-2017102014-A1	Propenamide thiophene derivatives as flavivirus inhibitors and their use	20151217
EP-2982368-A1	Small molecule compounds displacing focal adhesion core components	20140804
EP-3129369-A1	Cyclopropanamine compound and use thereof	20140411

PMID	Publication Date	Title	Journal
21167710	20110501	Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A)	Bioorganic & medicinal chemistry letters

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Related Functional Groups

Thiophenes

[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[13196-28-6]
2-Phenyl-1-(thiophen-2-yl)ethanone
[851176-37-9]
2-Morpholino-2-(2-thienyl)ethylamine
[438220-53-2]
Ethyl 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carboxylate
[306934-99-6]
Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
[350989-99-0]
Ethyl 2-amino-4-(4-ethylphenyl)thiophene-3-carboxylate

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	231.91936
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	231.91936
Rotatable Bond Count:	2
Topological Polar Surface Area:	65.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3