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| CAS No.: | 98475-07-1 |
|---|---|
| Name: | Methyl 2-bromomethyl-3-nitrobenzoate |
| Article Data: | 64 |
| Molecular Structure: | |
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| Formula: | C9H8BrNO4 |
| Molecular Weight: | 274.071 |
| Synonyms: | 2-(Bromomethyl)-3-nitrobenzoicacid methyl ester;Methyl 2-(bromomethyl)-3-nitrobenzoate; |
| EINECS: | 619-354-8 |
| Density: | 1.624 g/cm3 |
| Melting Point: | 72-74 °C |
| Boiling Point: | 370.9 °C at 760 mmHg |
| Flash Point: | 178.1 °C |
| Appearance: | pale yellow solid |
| PSA: | 72.12000 |
| LogP: | 2.79950 |
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- 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane Reflux; | 100% |
| With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In dichloromethane for 16h; Heating; | 98% |
| With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In acetic acid methyl ester at 57℃; for 18h; | 98% |
- 62621-09-4
methyl 2-methyl-4-nitrobenzoate
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With azobisisobutyronitrile In tetrachloromethane; hexane; dichloromethane | 98% |
- 60-29-7
diethyl ether
- 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane | 88.3% |
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: CH2Cl2 2: benzoyl peroxide; bromine / CCl4 / 46 h / Irradiation; heating View Scheme |
- 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester
- 94-36-0
dibenzoyl peroxide
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| In tetrachloromethane; ethyl acetate |
- 109-69-3
n-Butyl chloride
- 59382-59-1
2-methyl-3-nitro-benzoic acid methyl ester
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane; cyclohexane |
- 1975-50-4
2-methyl-3-nitrobenzic acid
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride / 5 h / Reflux 2: N-Bromosuccinimide; dibenzoyl peroxide / tetrachloromethane / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1.1: thionyl chloride / dichloromethane / Reflux 1.2: Reflux 2.1: bromine / tetrachloromethane / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: bis(trichloromethyl) carbonate / N,N-dimethyl-formamide / 6 h / Reflux 2: N-Bromosuccinimide; dibenzoyl peroxide / 8 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid / 24 h / Inert atmosphere; Reflux 2: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / benzene / 24 h / Inert atmosphere; Reflux View Scheme |
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methylamine
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
- 682757-52-4
2-methyl-4-nitroisoindolin-1-one
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; water at 20℃; for 18h; Inert atmosphere; | 100% |
| In tetrahydrofuran; water at 20 - 60℃; for 8h; | 91.9% |
| In methanol at 20℃; for 3h; | 50% |
- 24666-56-6
rac-α-aminoglutarimide hydrochloride
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
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3-(4-nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
| Conditions | Yield |
|---|---|
| Stage #1: rac-α-aminoglutarimide hydrochloride With triethylamine In dimethyl sulfoxide for 0.166667h; Inert atmosphere; Stage #2: 2-bromomethyl-3-nitro-benzoic acid methyl ester In dimethyl sulfoxide at 50 - 55℃; for 12.3333h; Inert atmosphere; | 99.73% |
| With sodium carbonate at 100℃; for 0.75h; Reagent/catalyst; Temperature; Inert atmosphere; | 98.5% |
| With sodium carbonate In acetonitrile at 70℃; for 8h; Solvent; Reagent/catalyst; Temperature; | 98.8% |
- 603-35-0
triphenylphosphine
- 98475-07-1
2-bromomethyl-3-nitro-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| In chloroform for 1h; Heating; | 99% |
| In chloroform for 1.5h; Reflux; |
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Specification
The Benzoic acid,2-(bromomethyl)-3-nitro-, methyl ester is an organic compound with the formula C9H8BrNO4. The IUPAC name of this chemical is methyl 2-(bromomethyl)-3-nitrobenzoate. With the CAS registry number 98475-07-1, it is also named as 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester.
Physical properties about Benzoic acid,2-(bromomethyl)-3-nitro-, methyl ester are: (1)ACD/LogP: 2.52; (2)ACD/LogD (pH 5.5): 2.52; (3)ACD/LogD (pH 7.4): 2.52; (4)ACD/BCF (pH 5.5): 48.39; (5)ACD/BCF (pH 7.4): 48.39; (6)ACD/KOC (pH 5.5): 559.18; (7)ACD/KOC (pH 7.4): 559.18; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 72.12 Å2; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 57.21 cm3; (13)Molar Volume: 168.6 cm3; (14)Polarizability: 22.68×10-24cm3; (15)Surface Tension: 53.6 dyne/cm; (16)Density: 1.624 g/cm3; (17)Flash Point: 178.1 °C; (18)Enthalpy of Vaporization: 61.78 kJ/mol; (19)Boiling Point: 370.9 °C at 760 mmHg; (20)Vapour Pressure: 1.07E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1c(cccc1[N+]([O-])=O)C(=O)OC
(2)InChI: InChI=1/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
(3)InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
(5)Std. InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N