3-Thiophenecarboxylic acid - CAS 88-13-1

Catalog:	BB038744
Product Name:	3-Thiophenecarboxylic acid
CAS:	88-13-1
Synonyms:	thiophene-3-carboxylic acid

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Computed Properties

IUPAC Name:	thiophene-3-carboxylic acid
Description:	3-Thiophenecarboxylic acid (CAS# 88-13-1) is a useful research chemical.
Molecular Weight:	128.15
Molecular Formula:	C5H4O2S
Canonical SMILES:	C1=CSC=C1C(=O)O
InChI:	InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChI Key:	YNVOMSDITJMNET-UHFFFAOYSA-N
Boiling Point:	271.1 °C
Density:	1.401 g/cm³
MDL:	MFCD00005467
LogP:	1.44630

Publication Number	Title	Priority Date
US-2016200719-A1	Cinnoline derivatives useful as cb-1 receptor inverse agonists	20150112
US-2016176896-A1	Erk inhibitors	20141222
EP-2947126-A1	Conductive polymer composite and substrate	20140520
US-2015340118-A1	Conductive polymer composite and substrate	20140520
US-2015322083-A1	(THIENO[2,3-b][1,5]BENZOXAZEPIN-4-YL)PIPERAZIN-1-YL COMPOUNDS AS SELECTIVE 5-HT2A INVERSE AGONISTS	20140429

PMID	Publication Date	Title	Journal
22351435	20120423	Oriented polythiophene nanofibers grown from CdTe quantum dot surfaces	Small (Weinheim an der Bergstrasse, Germany)
21458276	20110415	Design, synthesis, and structure-activity relationship studies of thiophene-3-carboxamide derivatives as dual inhibitors of the c-Jun N-terminal kinase	Bioorganic & medicinal chemistry
21433207	20110316	Synthesis and photovoltaic properties of ester group functionalized polythiophene derivatives	Macromolecular rapid communications
21628923	20110101	Practical preparation of ethyl 2-methylthiophene-3-carboxylate	Chemical & pharmaceutical bulletin
20060346	20100226	Differential reactivity of thiophene-2-carboxylic and thiophene-3-carboxylic acids: Results from DFT and Hartree-Fock theory	Journal of molecular graphics & modelling

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
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N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[1018141-88-2]
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[55441-25-3]
1-(2-Cyanophenyl)urea

Thiophenes

[79485-96-4]
3-Bromo-2,4-dimethylthiophene
[38401-73-9]
5-(3-Nitrophenyl)-2-thiophenecarbaldehyde
[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

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.99320054
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.99320054
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5