Methyl 4-formyl-3-nitrobenzoate - CAS 153813-69-5

Name: Methyl 4-formyl-3-nitrobenzoate
Brand: BOC Sciences
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Catalog:	BB010939
Product Name:	Methyl 4-formyl-3-nitrobenzoate
CAS:	153813-69-5
Synonyms:	methyl 4-formyl-3-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 4-formyl-3-nitrobenzoate
Description:	Methyl 4-formyl-3-nitrobenzoate (CAS# 153813-69-5) is a useful research chemical.
Molecular Weight:	209.16
Molecular Formula:	C9H7NO5
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)C=O)[N+](=O)[O-]
InChI:	InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
InChI Key:	WGOOPYYIMZJWMA-UHFFFAOYSA-N
Boiling Point:	380 °C at 760 mmHg
Density:	1.386 g/cm³
MDL:	MFCD04039968
LogP:	1.71710

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[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
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic 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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021161230-A1	Small molecule sting antagonists	20200212
WO-2020264499-A1	Irak degraders and uses thereof	20190628
WO-2020255038-A1	Combination of hepatitis b virus (hbv) vaccines and pyridopyrimidine derivatives	20190618
US-2020113912-A1	Methods and Compositions for the Treatment of Disease with Immune Stimulatory Conjugates	20180912
WO-2020056008-A1	Compositions for the treatment of disease with immune stimulatory conjugates	20180912

Complexity:	272
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.03242232
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.03242232
Rotatable Bond Count:	3
Topological Polar Surface Area:	89.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1