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Cas Database |
| Name |
4,5-Dimethoxy-2-nitrobenzoic acid |
EINECS | 225-657-2 |
| CAS No. | 4998-07-6 | Density | 1.403 g/cm3 |
| PSA | 101.58000 | LogP | 1.83340 |
| Solubility | Insoluble in water. Soluble in DMSO and methanol. Solubility in hot 1mol/L NaOH (almost transparency). | Melting Point |
195-197 °C(lit.) |
| Formula | C9H9NO6 | Boiling Point | 409.5 °C at 760 mmHg |
| Molecular Weight | 227.174 | Flash Point | 201.4 °C |
| Transport Information | N/A | Appearance | Yellow crystalline powder |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Veratricacid, 6-nitro- (6CI,7CI,8CI);2-Nitro-4,5-dimethoxybenzoic acid;3,4-Dimethoxy-6-nitrobenzoic acid;6-Nitroveratric acid; |
Article Data | 33 |
4,5-Dimethoxy-2-nitrobenzoic acid Synthetic route
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1-(6-amino-2-bromo-3,4-dimethoxyphenyl)ethan-1-one With 1 ,5-pentanediol for 0.666667h; Stage #2: With nickel(III) oxide; potassium carbonate at 70℃; for 0.666667h; pH=9; Temperature; pH-value; | 96% |
- 20357-25-9
2-nitroveratraldehyde
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
| Conditions | Yield |
|---|---|
| With sodium chlorite; dihydrogen peroxide; acetic acid In methanol; water at 50℃; Solvent; Temperature; Concentration; Reagent/catalyst; | 93% |
| Stage #1: 6-nitroveratraldehyde With potassium dihydrogenphosphate In water; acetonitrile Stage #2: With sodium chlorite In water; acetonitrile at 25 - 35℃; | 88% |
| With potassium permanganate; sodium hydroxide for 7h; | 83% |
| Conditions | Yield |
|---|---|
| With nitric acid; acetic acid at 90℃; under 11251.1 Torr; for 0.0833333h; Temperature; Pressure; Flow reactor; | 87.6% |
| With nitric acid In water at 60℃; for 6h; Cooling with ice; | 77% |
| With nitric acid at 60℃; for 6.5h; Cooling with ice; | 77% |
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
| Conditions | Yield |
|---|---|
| Oxydation; |
| Conditions | Yield |
|---|---|
| With nitric acid |
- 861571-93-9
2-(4,5-dimethoxy-2-nitro-phenyl)-3,5,7-trimethoxy-chromen-4-one
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
- 4998-07-6
4,5-dimethoxy-2-nitro-benzoic acid
| Conditions | Yield |
|---|---|
| With ethanol |
4,5-Dimethoxy-2-nitrobenzoic acid Chemical Properties
Molecule structure of 4,5-Dimethoxy-2-nitrobenzoic acid (CAS NO.4998-07-6) :
IUPAC Name: 4,5-dimethoxy-2-nitrobenzoic acid
Molecular Weight: 227.17086 g/mol
Molecular Formula: C9H9NO6
Density: 1.403 g/cm3
Melting Point: 195-197 °C(lit.)
Boiling Point: 409.5 °C at 760 mmHg
Flash Point: 201.4 °C
Appreance: yellow crystalline powder
Molar Volume: 161.8 cm3
Polarizability: 21.04*10-24 cm3
Surface Tension: 53.7 dyne/cm
Enthalpy of Vaporization: 69.77 kJ/mol
Vapour Pressure: 1.94E-07 mmHg at 25 °C
log P (octanol-water): 0.990
Water Solubility: 4.00E+04 mg/L
Atmospheric OH Rate Constant: 2.81E-12 cm3/molecule-sec
XLogP3-AA: 1.2
H-Bond Donor: 1
H-Bond Acceptor: 6
Rotatable Bond Count: 3
Exact Mass: 227.042987
MonoIsotopic Mass: 227.042987
Topological Polar Surface Area: 98.9
Heavy Atom Count: 16
Complexity: 276
Canonical SMILES: COC1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])OC
InChI: InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)
InChIKey: WWCMFGBGMJAJRX-UHFFFAOYSA-N
EINECS: 225-657-2
Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; Aromatics; C9; Carbonyl Compounds; Carboxylic Acids
4,5-Dimethoxy-2-nitrobenzoic acid Uses
4,5-Dimethoxy-2-nitrobenzoic acid (CAS NO.4998-07-6) is used as pharmaceutical intermediate, mainly used to be prazosin hydrochloride intermediate.
4,5-Dimethoxy-2-nitrobenzoic acid Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S37/39: Wear suitable gloves and eye/face protection
WGK Germany: 3
4,5-Dimethoxy-2-nitrobenzoic acid Specification
4,5-Dimethoxy-2-nitrobenzoic acid (CAS NO.4998-07-6) is also called 6-Nitroveratriceacid ; Rarechem AL BO 1523 ; 2-Nitro-4,5-dimethoxybenzoic acid ; 6-Nitroveratric acid ; 3,4-Dimethoxy-6-nitrobenzoic acid ; 6-Nitroveratricacid,99% .
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