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Cas Database |
| Name |
Benzoic acid,4-formyl-3-nitro-, methyl ester |
EINECS | N/A |
| CAS No. | 153813-69-5 | Density | 1.386 g/cm3 |
| PSA | 89.19000 | LogP | 1.71710 |
| Solubility | N/A | Melting Point |
62-66 °C(lit.) |
| Formula | C9H7NO5 | Boiling Point | 380 °C at 760 mmHg |
| Molecular Weight | 209.158 | Flash Point | 190.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Formyl-3-nitrobenzoicacid methyl ester;Methyl 4-formyl-3-nitrobenzoate; |
Article Data | 16 |
Benzoic acid,4-formyl-3-nitro-, methyl ester Synthetic route
- 104447-80-5
(E)-1-(dimethylamino)-2-[4-(methoxycarbonyl)-2-nitrophenyl]ethene
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With sodium periodate In tetrahydrofuran; water for 2h; Ambient temperature; | 95% |
| With sodium periodate In tetrahydrofuran; water for 2h; | 93% |
| With sodium periodate In tetrahydrofuran; water for 2h; | 93% |
- 133831-27-3
methyl 4-(2-(dimethylamino)vinyl)-3-nitrobenzoate
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With sodium periodate In tetrahydrofuran; water at 10 - 25℃; for 18h; | 79% |
| With sodium periodate In tetrahydrofuran; water at 20℃; for 16h; | |
| With sodium periodate In tetrahydrofuran; water at 10 - 25℃; for 18h; | 84 g |
- 88089-94-5
methyl 4-bromomethyl-3-nitrobenzoate
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With 4-methylmorpholine N-oxide In acetonitrile at 20℃; for 1.16667h; | 66% |
- 7356-11-8
4-methyl-3-nitro-benzoic acid methyl ester
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 99 percent / tetrahydrofuran / 2 h / 140 °C 2: 95 percent / NaIO4 / tetrahydrofuran; H2O / 2 h / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 18 h / 105 °C 2: sodium periodate / tetrahydrofuran; water / 18 h / 10 - 25 °C View Scheme | |
| Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 18 h / 105 °C 2: sodium periodate / tetrahydrofuran; water / 18 h / 10 - 25 °C View Scheme |
- 623-51-8
ethyl 2-sulfanylacetate
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
- 850074-42-9
2-ethyl 6-methyl benzo[b]thiophene-2,6-dicarboxylate
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 0 - 60℃; for 11h; | 95% |
| With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 6h; | 90.4% |
| With potassium carbonate In N,N-dimethyl-formamide at 0 - 60℃; for 10.5h; | 88% |
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
- 1279718-17-0
methyl 3-azido-4-formylbenzoate
| Conditions | Yield |
|---|---|
| With sodium azide In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; Inert atmosphere; | 95% |
| With sodium azide In N,N,N,N,N,N-hexamethylphosphoric triamide at 0 - 20℃; Inert atmosphere; | 95% |
| With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium azide at 20℃; | 95% |
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| Stage #1: 2-(pentafluorosulfanyl)benzyl acetate With di-n-butylboryl trifluoromethanesulfonate; N-ethyl-N,N-diisopropylamine In dichloromethane at -78 - -20℃; for 1h; Stage #2: methyl 4-formyl-3-nitrobenzoate In dichloromethane at -45℃; for 1h; | 92% |
- 18006-13-8
methyltriisopropoxytitanium(IV)
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
- 1582753-59-0
C10H11NO5
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; for 1.16667h; Inert atmosphere; | 87% |
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
- 212322-17-3
methyl 3-amino-4-formylbenzoate
| Conditions | Yield |
|---|---|
| With iron; acetic acid In ethanol for 1h; | 85% |
| With hydrogenchloride; iron; acetic acid In ethanol Heating; | 70% |
| With hydrogenchloride; iron In ethanol for 0.666667h; Heating; |
- 108-00-9
N,N-dimethylethylenediamine
- 153813-69-5
methyl 4-formyl-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| Stage #1: N,N-dimethylethylenediamine; methyl 4-formyl-3-nitrobenzoate In methanol at 20℃; for 2h; Stage #2: With tributylphosphine In methanol at 50 - 70℃; | 84% |
Benzoic acid,4-formyl-3-nitro-, methyl ester Specification
The Benzoic acid,4-formyl-3-nitro-, methyl ester, with the CAS registry number 153813-69-5, is also known as 4-Formyl-3-nitrobenzoicacid methyl ester. It belongs to the product categories of Aldehydes; C9; Carbonyl Compounds. This chemical's molecular formula is C9H7NO5 and molecular weight is 209.16. What's more, its systematic name is methyl 4-formyl-3-nitrobenzoate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxidants.
Physical properties of Benzoic acid,4-formyl-3-nitro-, methyl ester are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 89.19 Å2; (7)Index of Refraction: 1.596; (8)Molar Refractivity: 51.32 cm3; (9)Molar Volume: 150.8 cm3; (10)Polarizability: 20.34×10-24cm3; (11)Surface Tension: 56 dyne/cm; (12)Density: 1.386 g/cm3; (13)Flash Point: 190.2 °C; (14)Enthalpy of Vaporization: 62.81 kJ/mol; (15)Boiling Point: 380 °C at 760 mmHg; (16)Vapour Pressure: 5.61E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1C=O)C(=O)OC
(2)InChI: InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
(3)InChIKey: WGOOPYYIMZJWMA-UHFFFAOYSA-N
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