2-[(4-nitrophenyl)thio]acetic Acid - CAS 3406-75-5

Catalog:	BB021953
Product Name:	2-[(4-nitrophenyl)thio]acetic Acid
CAS:	3406-75-5
Synonyms:	2-[(4-nitrophenyl)thio]acetic acid; 2-(4-nitrophenyl)sulfanylacetic acid

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Computed Properties

IUPAC Name:	2-(4-nitrophenyl)sulfanylacetic acid
Description:	2-[(4-nitrophenyl)thio]acetic Acid (CAS# 3406-75-5) is a useful research chemical.
Molecular Weight:	213.21
Molecular Formula:	C8H7NO4S
Canonical SMILES:	C1=CC(=CC=C1[N+](=O)[O-])SCC(=O)O
InChI:	InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChI Key:	AMSJBNMFXXARTQ-UHFFFAOYSA-N
Boiling Point:	417.2 °C at 760 mmHg
Density:	1.48 g/cm³
MDL:	MFCD00024709
LogP:	2.29470

Publication Number	Title	Priority Date
WO-2017156181-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
EP-2619177-A1	Matrix metalloproteinase inhibitors	20100924
EP-2619185-A1	Matrix metalloproteinase inhibitors	20100924
WO-2012038942-A1	Matrix metalloproteinase inhibitors	20100924
WO-2012038943-A1	Matrix metalloproteinase inhibitors	20100924

PMID	Publication Date	Title	Journal
11932542	20020401	Hydrogen-bonded molecular ladders in S-(4-nitrophenyl)thioglycolic acid	Acta crystallographica. Section C, Crystal structure communications

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.00957888
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	213.00957888
Rotatable Bond Count:	3
Topological Polar Surface Area:	108 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7