Methyl 3,5-dinitrobenzoate - CAS 2702-58-1

Name: Methyl 3,5-dinitrobenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB019444
Product Name:	Methyl 3,5-dinitrobenzoate
CAS:	2702-58-1
Synonyms:	methyl 3,5-dinitrobenzoate

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Computed Properties

IUPAC Name:	methyl 3,5-dinitrobenzoate
Description:	Methyl 3,5-dinitrobenzoate (CAS# 2702-58-1) is a useful research chemical.
Molecular Weight:	226.14
Molecular Formula:	C8H6N2O6
Canonical SMILES:	COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI:	InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
InChI Key:	POGCCFLNFPIIGW-UHFFFAOYSA-N
Boiling Point:	357 °C at 760 mmHg
Density:	1.497 g/cm³
MDL:	MFCD00017016
LogP:	2.33600

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Related Functional Groups

Carbonyl Compounds

[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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

Publication Number	Title	Priority Date
CA-3100617-A1	Affinity illudofulvene conjugates	20191125
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WO-2021086209-A1	Fluorimetric analytical method for the determination of creatinine in clinically significant biological samples and a fluorimetric reagent for use in this method	20191030
WO-2021026479-A1	Small molecule inhibitors of s1p2 receptor and uses thereof	20190807
CN-112079744-A	Aromatic acylhydrazone derivatives and application thereof as NA (adenosine) inhibitor	20190613

PMID	Publication Date	Title	Journal
21203141	20080705	N-(2-Hydroxy-ethyl)-3,5-dinitro-benzamide	Acta crystallographica. Section E, Structure reports online
16891716	20060801	Brucinium 3,5-dinitrobenzoate methanol solvate, methanol disolvate and trihydrate	Acta crystallographica. Section C, Crystal structure communications
16397336	20060101	Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K	Acta crystallographica. Section C, Crystal structure communications

Complexity:	285
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.02258592
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	226.02258592
Rotatable Bond Count:	2
Topological Polar Surface Area:	118 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8