5-(4-Nitrophenyl)thiophene-2-carboxylic acid - CAS 80387-79-7

Catalog:	BB036492
Product Name:	5-(4-Nitrophenyl)thiophene-2-carboxylic acid
CAS:	80387-79-7
Synonyms:	5-(4-nitrophenyl)thiophene-2-carboxylic acid

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Computed Properties

IUPAC Name:	5-(4-nitrophenyl)thiophene-2-carboxylic acid
Description:	5-(4-Nitrophenyl)thiophene-2-carboxylic acid (CAS# 80387-79-7) is a useful research chemical.
Molecular Weight:	249.24
Molecular Formula:	C11H7NO4S
Canonical SMILES:	C1=CC(=CC=C1C2=CC=C(S2)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C11H7NO4S/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)
InChI Key:	KQLUSGVTGAPFDW-UHFFFAOYSA-N
Boiling Point:	473.8 °C at 760 mmHg
Density:	1.478 g/cm³
MDL:	MFCD00451599
LogP:	3.54470

Publication Number	Title	Priority Date
US-2005209284-A1	Tec kinase inhibitors	20040212
WO-2005079791-A1	Thiophene -2- carboxylic acid - (1h - benzimidazol - 2 yl) - amide derivatives and related compounds as inhibitors of the tec kinase itk (interleukin -2- inducible t cell kinase) for the treatment of inflammation, immunological and allergic disorders	20040212
SK-288015-B6	Thiophene derivatives as antiviral agents for flavivirus infection	20010611

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	309
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	249.00957888
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	249.00957888
Rotatable Bond Count:	2
Topological Polar Surface Area:	111 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3