3-Methoxy-5-nitrosalicylaldehyde - CAS 17028-61-4

Name: 3-Methoxy-5-nitrosalicylaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB012632
Product Name:	3-Methoxy-5-nitrosalicylaldehyde
CAS:	17028-61-4
Synonyms:	2-hydroxy-3-methoxy-5-nitrobenzaldehyde

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Computed Properties

IUPAC Name:	2-hydroxy-3-methoxy-5-nitrobenzaldehyde
Description:	3-Methoxy-5-nitrosalicylaldehyde (CAS# 17028-61-4) is a useful research chemical.
Molecular Weight:	197.14
Molecular Formula:	C8H7NO5
Canonical SMILES:	COC1=C(C(=CC(=C1)[N+](=O)[O-])C=O)O
InChI:	InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3
InChI Key:	HGKHVFKBOHFYSS-UHFFFAOYSA-N
Boiling Point:	344 °C at 760 mmHg
Density:	1.456 g/cm³
MDL:	MFCD00017033
LogP:	1.64470

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

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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

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PMID	Publication Date	Title	Journal
21579138	20100414	2-Hydr-oxy-N'-(2-hydr-oxy-3-meth-oxy-5-nitro-benzyl-idene)-3-methyl-benzo-hydrazide	Acta crystallographica. Section E, Structure reports online
21579139	20100414	(E)-2,4-Dihydr-oxy-N'-(2-hydr-oxy-3-meth-oxy-5-nitro-benzyl-idene)benzohydrazide dihydrate	Acta crystallographica. Section E, Structure reports online
15990355	20060201	Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.03242232
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	197.03242232
Rotatable Bond Count:	2
Topological Polar Surface Area:	92.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2