3-Nitro-4-methylphenylacetic Acid - CAS 54941-44-5

Catalog:	BB028867
Product Name:	3-Nitro-4-methylphenylacetic Acid
CAS:	54941-44-5
Synonyms:	2-(4-methyl-3-nitrophenyl)acetic acid; 2-(4-methyl-3-nitrophenyl)acetic acid

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Computed Properties

IUPAC Name:	2-(4-methyl-3-nitrophenyl)acetic acid
Description:	3-Nitro-4-methylphenylacetic Acid (CAS# 54941-44-5) is a useful research chemical.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	CC1=C(C=C(C=C1)CC(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C9H9NO4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChI Key:	WZNKBDUWSKJHEG-UHFFFAOYSA-N
Boiling Point:	374.5 ℃ at 760 mmHg
Density:	1.346 g/cm³
MDL:	MFCD09832994
LogP:	2.05350

Publication Number	Title	Priority Date
WO-2017067839-A1	Microbiocidal phenylamidine derivatives	20151023
EP-2843473-A1	Toner	20130826
US-2016024098-A1	Hybrid necroptosis inhibitors	20130315
US-2013244165-A1	Toner	20120229
US-8940467-B2	Toner	20120229

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[956439-56-8]
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[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

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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+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	2
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6