5-Nitrovanillin - CAS 6635-20-7
Catalog: |
BB032997 |
Product Name: |
5-Nitrovanillin |
CAS: |
6635-20-7 |
Synonyms: |
4-hydroxy-3-methoxy-5-nitrobenzaldehyde |
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 °C at 760 mmHg |
Density: | 1.456 g/cm3 |
Appearance: | Yellow powder |
MDL: | MFCD00007118 |
LogP: | 1.64470 |
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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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 |
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