5-Nitrovanillin - CAS 6635-20-7

Catalog:	BB032997
Product Name:	5-Nitrovanillin
CAS:	6635-20-7
Synonyms:	4-hydroxy-3-methoxy-5-nitrobenzaldehyde

Technical Data

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Computed Properties

IUPAC Name:	4-hydroxy-3-methoxy-5-nitrobenzaldehyde
Description:	5-Nitrovanillin (CAS# 6635-20-7) is a reagent used in the synthesis of feruloyl and caffeoyl which have antitumor properties.
Molecular Weight:	197.14
Molecular Formula:	C8H7NO5
Canonical SMILES:	COC1=CC(=CC(=C1O)[N+](=O)[O-])C=O
InChI:	InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
InChI Key:	ZEHYRTJBFMZHCY-UHFFFAOYSA-N
Boiling Point:	320.9 ℃ at 760 mmHg
Density:	1.456 g/cm³
Appearance:	Yellow powder
MDL:	MFCD00007118
LogP:	1.64470

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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

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:	1.4