3-(2-Thienyl)benzoic acid - CAS 29886-63-3

Catalog:	BB020367
Product Name:	3-(2-Thienyl)benzoic acid
CAS:	29886-63-3
Synonyms:	3-thiophen-2-ylbenzoic acid; 3-thiophen-2-ylbenzoic acid

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Computed Properties

IUPAC Name:	3-thiophen-2-ylbenzoic acid
Description:	3-(2-Thienyl)benzoic acid (CAS# 29886-63-3) is a useful intermediate for pharmaceutical synthesis.
Molecular Weight:	204.25
Molecular Formula:	C11H8O2S
Canonical SMILES:	C1=CC(=CC(=C1)C(=O)O)C2=CC=CS2
InChI:	InChI=1S/C11H8O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)
InChI Key:	SEIZFGIUKSSIJJ-UHFFFAOYSA-N
Boiling Point:	393.6 °C at 760 mmHg
Melting Point:	166-168 °C (lit.)
Purity:	95 %
Density:	1.303 g/cm³
MDL:	MFCD03783346
LogP:	3.11330

Publication Number	Title	Priority Date
CN-105859742-B	The preparation and its application of novel hydroxyl dihydroartemisinine sulfur-bearing ester derivative	20160429
EP-3215150-A2	Inhibitors of myocardin-related transcription factor and serum response factor (mrtf/srf)-mediated gene transcription and methods for use of the same	20141107
JP-2017533244-A	Inhibitors of myocardin-related transcription factor and serum response factor (MRTF / SRF) -mediated gene transcription and methods of use thereof	20141107
US-10662183-B2	Inhibitors of myocardin-related transcription factor and serum response factor (MRTF/SRF)-mediated gene transcription and methods for use of the same	20141107
US-2016145251-A1	Inhibitors of myocardin-related transcription factor and serum response factor (mrtf/srf)-mediated gene transcription and methods for use of the same	20141107

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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:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.02450067
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.02450067
Rotatable Bond Count:	2
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3