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| CAS No.: | 618-95-1 |
|---|---|
| Name: | Methyl 3-nitrobenzoate |
| Article Data: | 166 |
| Molecular Structure: | |
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| Formula: | C8H7NO4 |
| Molecular Weight: | 181.148 |
| Synonyms: | Benzoicacid, m-nitro-, methyl ester (6CI,7CI,8CI);3-Methoxycarbonyl-1-nitrobenzene;3-Nitrobenzoic acid methyl ester;Methyl 3-nitrobenzoate;Methylm-nitrobenzoate;NSC 1327;m-Carbomethoxynitrobenzene;m-Nitrobenzoic acidmethyl ester; |
| EINECS: | 210-573-0 |
| Density: | 1.301 g/cm3 |
| Melting Point: | 78-80 °C(lit.) |
| Boiling Point: | 284.7 °C at 760 mmHg |
| Flash Point: | 136.8 °C |
| Solubility: | insoluble in water |
| Appearance: | beige crystalline powder |
| Safety: | 24/25 |
| PSA: | 72.12000 |
| LogP: | 1.90460 |
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| Conditions | Yield |
|---|---|
| With 1-(ferrocenylbutyl)-4-(3-methylimidazolium) tetrafluoroborate; iodine; potassium carbonate at 50 - 60℃; for 24h; Inert atmosphere; | 100% |
| With palladium 10% on activated carbon; oxygen; sodium carbonate at 90℃; under 15001.5 Torr; for 2h; Microwave irradiation; Green chemistry; | 98% |
| With 3-(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl-1-(2,4,6-trimethylphenyl)-1H-imidazol-3-ium bis(trifluoromethanesulfonimide) salt; caesium carbonate In toluene at 60℃; for 3h; | 98% |
| Conditions | Yield |
|---|---|
| In 2-methyltetrahydrofuran; diethyl ether at 20℃; for 0.486667h; Flow reactor; | 99% |
| With diethyl ether | |
| In diethyl ether | |
| at 0℃; for 0.25h; | 62.3 mg |
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; 2-chloro-4-methoxy-6-(N-phenylbenzamido)-1,3,5-triazine at 20℃; for 1h; | 99% |
| With oxone at 65℃; for 30h; | 98% |
| Stage #1: 3-nitrobenzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; Stage #2: methanol In dichloromethane for 0.0833333h; | 98% |
| Conditions | Yield |
|---|---|
| With triethylamine at 100℃; under 3750.38 Torr; for 1.5h; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With oxone at 65℃; for 30h; | 99% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In dimethyl sulfoxide at 20℃; for 2h; | 98% |
| In acetonitrile for 8h; Inert atmosphere; Alkaline conditions; |
| Conditions | Yield |
|---|---|
| With sodium carbonate; palladium; silver(l) oxide at 80℃; for 48h; Molecular sieve; | 98% |
| Stage #1: 3-Nitrobenzyl alcohol In toluene at 80℃; for 2h; Sonication; Stage #2: methanol With Oxone In toluene for 1.5h; Sonication; | 90% |
| With dibromamine-T; potassium carbonate In acetonitrile at 20℃; for 0.5h; Reagent/catalyst; Solvent; | 88% |
| Conditions | Yield |
|---|---|
| With oxone at 65℃; for 30h; | 98% |
| Conditions | Yield |
|---|---|
| With oxone at 65℃; for 30h; | 95% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-nitrobenzoic acid With potassium carbonate In acetone for 0.5h; Stage #2: dimethyl sulfate In acetone at 20℃; for 2h; | 94.3% |
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Specification
The cas register number of Methyl 3-nitrobenzoate is 618-95-1. It also can be called as m-Nitrobenzoic acid, methyl ester and the IUPAC Name about this chemical is methyl 3-nitrobenzoate. It belongs to the following product categories, such as Aromatic Esters, C8 to C9, Carbonyl Compounds, Esters and so on. When you are using it, please avoid contact with skin and eyes.
Physical properties about Methyl 3-nitrobenzoate are: (1)ACD/LogP: 1.82; (2)ACD/LogD (pH 5.5): 1.82; (3)ACD/LogD (pH 7.4): 1.82; (4)ACD/BCF (pH 5.5): 14.2; (5)ACD/BCF (pH 7.4): 14.2; (6)ACD/KOC (pH 5.5): 232.46; (7)ACD/KOC (pH 7.4): 232.46; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.12Å2; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 44.57 cm3; (13)Molar Volume: 139.1 cm3; (14)Polarizability: 17.66x10-24cm3; (15)Surface Tension: 48.6 dyne/cm; (16)Enthalpy of Vaporization: 52.37 kJ/mol; (17)Boiling Point: 284.7 °C at 760 mmHg; (18)Vapour Pressure: 0.00293 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol and 3-nitro-benzaldehyde oxime. This reaction will need reagent 2-nitrobenzeneseleninic acid (2-NBSeA), 30percent aq. H2O2. The reaction time is 2 day(s) with reaction temperature of 20 ℃. The yield is about 80%.
Uses of p-Chloropropiophenone: it can be used to produce 3-nitro-benzoic acid at temperature of 190 ℃. This reaction will need reagent PhSH, KF and solvent various solvent(s) with reaction time of 10 min. The yield is about 70%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=CC=C1)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
(3)InChIKey: AXLYJLKKPUICKV-UHFFFAOYSA-N