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Cas Database |
| Name |
Benzamide, 3-nitro- |
EINECS | 211-431-0 |
| CAS No. | 645-09-0 | Density | 1.431g/cm3 |
| PSA | 88.91000 | LogP | 1.91720 |
| Solubility | N/A | Melting Point |
140-143 °C(lit.) |
| Formula | C7H6N2O3 | Boiling Point | 317.554°C at 760 mmHg |
| Molecular Weight | 166.136 | Flash Point | 145.852°C |
| Transport Information | N/A | Appearance | Yellow powder |
| Safety | 24/25 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzamide,m-nitro- (6CI,7CI,8CI);3-Nitrobenzamide;NSC 37327;m-Nitrobenzamide; |
Article Data | 124 |
Benzamide, 3-nitro- Synthetic route
| Conditions | Yield |
|---|---|
| With cobalt(II,III) oxide; water at 140℃; for 24h; | 99% |
| With potassium tert-butylate In tert-butyl alcohol at 20℃; for 12h; Solvent; Temperature; Inert atmosphere; | 99% |
| With manganese(IV) oxide; water In isopropyl alcohol at 100℃; under 5171.62 Torr; for 0.25h; | 98% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-nitro-benzaldehyde With hydroxylamine hydrochloride; caesium carbonate In water; dimethyl sulfoxide at 100℃; Stage #2: With palladium diacetate In water; dimethyl sulfoxide at 100℃; for 12h; chemoselective reaction; | 98% |
| With iron(III) chloride; hydroxylamine hydrochloride; caesium carbonate In water at 100℃; for 26h; chemoselective reaction; | 95% |
| With aluminum oxide; hydroxylamine hydrochloride; methanesulfonyl chloride; water at 100℃; for 1h; | 94% |
| Conditions | Yield |
|---|---|
| With C55H45ClN5P2Ru(1+)*Cl(1-) In water at 110℃; for 12h; Sealed tube; | 97% |
| With silver tetrafluoroborate; chloro(1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene)gold(I) at 100℃; for 20h; Beckmann rearrangement; Sealed tube; Neat (no solvent); | 94% |
| With nickel diacetate In xylene |
| Conditions | Yield |
|---|---|
| With indium(III) chloride; 3-nitrobenzonitrile In 1,2-dichloro-benzene for 16h; Reflux; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: methyl 3-nitrobenzoate With ammonia In ethylene glycol at 40 - 45℃; for 20h; Stage #2: sodium methylate In ethylene glycol at 40 - 45℃; for 5h; Conversion of starting material; | 92% |
| With ammonia; sodium methylate In methanol at 60 - 65℃; for 26h; Conversion of starting material; | 68% |
| Stage #1: methyl 3-nitrobenzoate With ammonia In butan-1-ol at 40 - 45℃; for 20h; Stage #2: sodium methylate In butan-1-ol at 40 - 45℃; for 8h; Conversion of starting material; |
| Conditions | Yield |
|---|---|
| With [Ru(η6-C6Me6)Cl2(tris(dimethylamino)phosphine)]; hydroxylamine hydrochloride; sodium hydrogencarbonate In water at 100℃; for 7h; Reagent/catalyst; Inert atmosphere; Sealed tube; Green chemistry; | A n/a B 92% |
- 1628342-22-2
(R)-2-amino-3-(((3-nitrobenzoyl)carbamothioyl)thio)propanoic acid
A
- 645-09-0
3-nitrobenzamide
B
- 98169-56-3
(4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
| Conditions | Yield |
|---|---|
| In water for 1h; Reflux; | A 91% B n/a |
| Conditions | Yield |
|---|---|
| With 1H-imidazole; urea for 0.05h; microwave irradiation; | 88% |
| With ammonium chloride; triethylamine at 20℃; for 0.0166667h; | 87% |
| With pyridine; potassium cyanate; 2-chloro-1-methyl-pyridinium iodide; water In acetonitrile for 3h; Reflux; Green chemistry; | 85% |
| Conditions | Yield |
|---|---|
| With copper(ll) sulfate pentahydrate; L-ascorbic acid; water; sodium dodecyl sulfate at 60℃; for 1.5h; Inert atmosphere; Green chemistry; | 88% |
| Conditions | Yield |
|---|---|
| With nitrourea In sulfuric acid at 0 - 20℃; | 85% |
| With sulfuric acid; potassium nitrate for 16h; Ambient temperature; | 73% |
Benzamide, 3-nitro- Specification
The CAS register number of Benzamide, 3-nitro- is 645-09-0. It also can be called as Benzamide,m-nitro- (6CI,7CI,8CI) and the systematic name about this chemical is 3-nitrobenzenecarboximidic acid. The molecular formula about this chemical is C7H6N2O3 and the molecular weight is 166.13. It belongs to the following product categories which include Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Amides; Carbonyl Compounds; Organic Building Blocks and so on.
Physical properties about Benzamide, 3-nitro- are: (1)ACD/LogP: 0.95; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 89.9 Å2; (12)Index of Refraction: 1.618; (13)Molar Refractivity: 40.679 cm3; (14)Molar Volume: 116.098 cm3; (15)Polarizability: 16.127x10-24cm3; (16)Surface Tension: 63.787 dyne/cm; (17)Density: 1.431 g/cm3; (18)Flash Point: 145.852 °C; (19)Enthalpy of Vaporization: 59.014 kJ/mol; (20)Boiling Point: 317.554 °C at 760 mmHg.
Preparation: this chemical can be prepared by 3-nitro-benzonitrile. This reaction will need reagent of sulfuric acid.
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Uses of Benzamide, 3-nitro-: it can be used to produce 3-amino-benzoic acid amide. This reaction will need reagent of potassium fluoride, polymethylhydrosiloxane, palladium(II) acetate and solvent of tetrahydrofuran, H2O. The reaction time is 30 min with reaction temperature of 20 °C. The yield is about 92%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. When you are using it, avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1cc(ccc1)C(=N)O
(2)InChI: InChI=1/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
(3)InChIKey: KWAYEPXDGHYGRW-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
(5)Std. InChIKey: KWAYEPXDGHYGRW-UHFFFAOYSA-N
The toxicity data are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 1gm/kg (1000mg/kg) | Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994. |
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