Methyl 2-Methyl-3,5-dinitrobenzoate - CAS 52090-24-1

Name: Methyl 2-Methyl-3,5-dinitrobenzoate
Brand: BOC Sciences
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Catalog:	BB027705
Product Name:	Methyl 2-Methyl-3,5-dinitrobenzoate
CAS:	52090-24-1
Synonyms:	2-methyl-3,5-dinitrobenzoic acid methyl ester; methyl 2-methyl-3,5-dinitrobenzoate

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Computed Properties

IUPAC Name:	methyl 2-methyl-3,5-dinitrobenzoate
Description:	Methyl 2-Methyl-3,5-dinitrobenzoate (CAS# 52090-24-1) is a useful research chemical.
Molecular Weight:	240.17
Molecular Formula:	C9H8N2O6
Canonical SMILES:	CC1=C(C=C(C=C1C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]
InChI:	InChI=1S/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3
InChI Key:	ISOMVMHVOAAAJX-UHFFFAOYSA-N
Boiling Point:	367.2 °C at 760 mmHg
Density:	1.435 g/cm³
LogP:	2.64440

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate

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
WO-2017153952-A1	5-sulfamoyl-2-hydroxybenzamide derivatives	20160310
US-2017283787-A1	Method for non-enzymatic combination of nucleic acid chains	20140826
US-2005106513-A1	Silver halide color photosensitive material	20031105
US-7531298-B2	Silver halide color photosensitive material	20031105
AU-2004203977-A1	Diazepinoindole derivatives as kinase inhibitors	20030109

Complexity:	333
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.03823598
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	240.03823598
Rotatable Bond Count:	2
Topological Polar Surface Area:	118 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8