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CAS No.: | 17028-61-4 |
---|---|
Name: | 2-HYDROXY-3-METHOXY-5-NITROBENZALDEHYDE |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C8H7NO5 |
Molecular Weight: | 197.147 |
Synonyms: | m-Anisaldehyde,2-hydroxy-5-nitro- (8CI);o-Vanillin, 5-nitro- (6CI);2-Hydroxy-3-methoxy-5-nitrobenzaldehyde;5-Nitro-o-vanillin;NSC 206206; |
EINECS: | 626-668-9 |
Density: | 1.456 g/cm3 |
Melting Point: | 141-143 °C(lit.) |
Boiling Point: | 343.993 °C at 760 mmHg |
Flash Point: | 161.841 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 92.35000 |
LogP: | 1.64470 |
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The 3-Methoxy-5-nitrosalicylaldehyde, with the CAS registry number 17028-61-4, is also known as 5-Nitro-o-vanillin. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C8; Carbonyl Compounds. This chemical's molecular formula is C8H7NO5 and molecular weight is 197.14. What's more, its systematic name is 2-Hydroxy-3-methoxy-5-nitrobenzaldehyde. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from oxides and light.
Physical properties of 3-Methoxy-5-nitrosalicylaldehyde are: (1)ACD/LogP: 2.494; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 12.73; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 148.97; (8)ACD/KOC (pH 7.4): 2.95; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 92.35 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 48.111 cm3; (15)Molar Volume: 135.373 cm3; (16)Polarizability: 19.073×10-24cm3; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.456 g/cm3; (19)Flash Point: 161.841 °C; (20)Enthalpy of Vaporization: 61.116 kJ/mol; (21)Boiling Point: 343.993 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of 3-Methoxy-5-nitrosalicylaldehyde: it can be used to produce 8-methoxy-1',3',3'-trimethyl-6-nitro-1',3'-dihydro-spiro[chromene-2,2'-indole] by heating. It will need solvent ethanol. The yield is about 89%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(OC)c(O)c(c1)C=O
(2)Std. InChI: InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3
(3)Std. InChIKey: HGKHVFKBOHFYSS-UHFFFAOYSA-N