4-(5-Formyl-2-thienyl)benzoic acid - CAS 174623-07-5

Catalog:	BB013031
Product Name:	4-(5-Formyl-2-thienyl)benzoic acid
CAS:	174623-07-5
Synonyms:	4-(5-formylthiophen-2-yl)benzoic acid

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Computed Properties

IUPAC Name:	4-(5-formylthiophen-2-yl)benzoic acid
Description:	4-(5-Formyl-2-thienyl)benzoic acid (CAS# 174623-07-5) is a useful intermediate in organic synthesis.
Molecular Weight:	232.26
Molecular Formula:	C12H8O3S
Canonical SMILES:	C1=CC(=CC=C1C2=CC=C(S2)C=O)C(=O)O
InChI:	InChI=1S/C12H8O3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15)
InChI Key:	NRGPPHJDPPKYKN-UHFFFAOYSA-N
MDL:	MFCD06740281
LogP:	2.92580

Publication Number	Title	Priority Date
US-2020123146-A1	Heterocyclic integrin agonists	20161229
WO-2018126072-A1	Heterocyclic integrin agonists	20161229
WO-2011135303-A2	Ubiquitination modulators	20100429
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	20100416
EP-2558577-B1	Bi-functional complexes and methods for making and using such complexes	20100416

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GHS Hazard Statement:	H315 (97.5%): 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:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	232.01941529
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	232.01941529
Rotatable Bond Count:	3
Topological Polar Surface Area:	82.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6