CAS No.6635-20-7,5-Nitrovanillin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6635-20-7
Name:	5-Nitrovanillin
Article Data:	35

Formula:	C₈H₇NO₅
Molecular Weight:	197.147
Synonyms:	Vanillin,5-nitro- (6CI,7CI,8CI);3-Methoxy-4-hydroxy-5-nitrobenzaldehyde;3-Nitro-4-hydroxy-5-methoxybenzaldehyde;4-Hydroxy-3-methoxy-5-nitrobenzaldehyde;4-Hydroxy-5-methoxy-3-nitrobenzaldehyde;5-Nitro-4-hydroxy-3-methoxybenzaldehyde;NSC 16932;NSC 35352;5-nitrovalillin;
EINECS:	229-633-2
Density:	1.456 g/cm³
Melting Point:	175-178 °C
Boiling Point:	320.9 °C at 760 mmHg
Flash Point:	147.9 °C
Solubility:	700mg/L at 23℃
Appearance:	yellow-green fine crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-24/25
PSA:	92.35000
LogP:	1.64470

Synthetic route

: 121-33-5
vanillin

: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With nitric acid In acetic acid Nitration;	98%
With nitric acid; acetic acid at 20℃; regioselective reaction;	97%
With zirconyl nitrate In acetone at 20℃; for 3h;	94%

: 51673-97-3
C8H8N2O5

: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With C2H5NO2C9H7NO6H2O*Cl2Co; dihydrogen peroxide In methanol for 2h; Reflux;	85%

: 121-33-5
vanillin

A: 2454-72-0
6-nitrovanillin

B: 6635-20-7
isonitrovanillin

C: 2450-26-2
2-nitrovanillin

Conditions

Conditions	Yield
With Nitrogen dioxide under 225.02 Torr; for 12h;	A 6% B 81% C 10%

...Expand

: copper(II) bis(2-methoxy-6-nitroso-4-formylphenolato)

: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With polymer-supported thiourea In acetone at 20℃; for 24h; Molecular sieve; Inert atmosphere;	21%

: 859932-59-5
5-formyl-2-hydroxy-3-methoxy-benzenesulfonic acid

: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With water; nitric acid

: 498-00-0
4-hydroxymethyl-2-methoxyphenol

A: 3251-56-7
2-methoxy-4-nitrophenol

B: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With sulfuric acid; nitric acid; cis-nitrous acid at 25℃; Product distribution; Mechanism;	A 25 % Spectr. B 50 % Spectr.

: 121-33-5
vanillin

A: 3251-56-7
2-methoxy-4-nitrophenol

B: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With sulfuric acid; nitric acid; cis-nitrous acid at 25℃; Product distribution; Mechanism;	A 25 % Spectr. B 70 % Spectr.

: 37987-22-7
4-(hydroxymethyl)-2-methoxy-6-nitrophenol

: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
With sodium hydroxide; potassium hexacyanoferrate(III) In 2-methoxy-ethanol

: 7697-37-2
nitric acid

: 121-33-5
vanillin

: 64-19-7
acetic acid

: 6635-20-7
isonitrovanillin

...Expand

: 60-29-7
diethyl ether

: 7782-77-6
cis-nitrous acid

: 121-33-5
vanillin

: 67-64-1
acetone

: 6635-20-7
isonitrovanillin

Conditions

Conditions	Yield
at 0℃; zeitlicher Verlauf der Reaktion;

...Expand

Raw Materials

7732-18-5

498-00-0

121-33-5

67-64-1

60-29-7

Downstream Products

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Specification

The 5-Nitrovanillin, with the CAS registry number 6635-20-7, is also known as Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-. It belongs to the product categories of Pharmaceutical Raw Materials; Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde. Its EINECS registry number is 229-633-2. This chemical's molecular formula is C₈H₇NO₅ and molecular weight is 197.14488. Its IUPAC name is called 4-hydroxy-3-methoxy-5-nitrobenzaldehyde. This chemcal is yellow-green fine crystalline powder.

Physical properties of 5-Nitrovanillin: (1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): 1.46; (3)ACD/LogD (pH 7.4): -0.26; (4)ACD/BCF (pH 5.5): 5.29; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 75.37; (7)ACD/KOC (pH 7.4): 1.45; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.629; (12)Molar Refractivity: 48.11 cm³; (13)Molar Volume: 135.3 cm³; (14)Surface Tension: 61.7 dyne/cm; (15)Density: 1.456 g/cm³; (16)Flash Point: 147.9 °C; (17)Enthalpy of Vaporization: 58.5 kJ/mol; (18)Boiling Point: 320.9 °C at 760 mmHg; (19)Vapour Pressure: 0.000164 mmHg at 25°C.

Uses of 5-Nitrovanillin: it can be used to produce 3,4-dihydroxy-5-nitro-benzaldehyde at temperature of 77 °C. This reaction will need reagent AlCl₃, Py and solvent ethyl acetate with reaction time of 2 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It 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. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])C=O
(2)InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
(3)InChIKey: ZEHYRTJBFMZHCY-UHFFFAOYSA-N