2-Methyl-2-(4-nitrophenyl)propanoic Acid - CAS 42206-47-3

Catalog:	BB025077
Product Name:	2-Methyl-2-(4-nitrophenyl)propanoic Acid
CAS:	42206-47-3
Synonyms:	2-methyl-2-(4-nitrophenyl)propanoic acid; 2-methyl-2-(4-nitrophenyl)propanoic acid

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Computed Properties

IUPAC Name:	2-methyl-2-(4-nitrophenyl)propanoic acid
Description:	2-Methyl-2-(4-nitrophenyl)propanoic Acid (CAS# 42206-47-3) is a useful research chemical.
Molecular Weight:	209.20
Molecular Formula:	C10H11NO4
Canonical SMILES:	CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C10H11NO4/c1-10(2,9(12)13)7-3-5-8(6-4-7)11(14)15/h3-6H,1-2H3,(H,12,13)
InChI Key:	AFRRWJPNQKSTEY-UHFFFAOYSA-N
Boiling Point:	365.9 °C at 760 mmHg
Density:	1.286 g/cm³
LogP:	2.48020

Publication Number	Title	Priority Date
CN-106349233-B	3, 4-diphenyl-4H-1, 2, 4-triazole derivative and preparation method and application thereof	20150715
US-2015266875-A1	Tyk2 inhibitors and uses thereof	20140228
US-2016297826-A1	Tyk2 inhibitors and uses thereof	20140228
US-2017247373-A1	Tyk2 inhibitors and uses thereof	20140228
US-9340540-B2	TYK2 inhibitors and uses thereof	20140228

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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:	261
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.06880783
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	209.06880783
Rotatable Bond Count:	2
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1