Benzoic acid,3,5-dinitro-, ethyl ester
Benzoic acid,3,5-dinitro-, ethyl ester structure
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Common Name | Benzoic acid,3,5-dinitro-, ethyl ester | ||
|---|---|---|---|---|
| CAS Number | 618-71-3 | Molecular Weight | 240.17000 | |
| Density | 1.433g/cm3 | Boiling Point | 367.1ºC at 760 mmHg | |
| Molecular Formula | C9H8N2O6 | Melting Point | 94-95 °C(lit.) | |
| MSDS | Chinese USA | Flash Point | 171.8ºC | |
| Symbol |
GHS07 |
Signal Word | Warning | |
Summary: ethyl 3,5-dinitrobenzoate (CAS号：618-71-3)，分子式：C9H8N2O6，分子量：240.17000，熔点：94-95 °C，沸点：367.1ºC。For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | ethyl 3,5-dinitrobenzoate |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.433g/cm3 |
|---|---|
| Boiling Point | 367.1ºC at 760 mmHg |
| Melting Point | 94-95 °C(lit.) |
| Molecular Formula | C9H8N2O6 |
| Molecular Weight | 240.17000 |
| Flash Point | 171.8ºC |
| Exact Mass | 240.03800 |
| PSA | 117.94000 |
| LogP | 2.72610 |
| Index of Refraction | 1.58 |
| InChIKey | IBQREHJPMPCXQA-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H302 |
| Personal Protective Equipment | Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter |
| Hazard Codes | Xn |
| Risk Phrases | 36/37/38 |
| Safety Phrases | S26-S36/37/39 |
| RIDADR | NONH for all modes of transport |
| WGK Germany | 3 |
| HS Code | 2916399090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 10 | |
|---|---|
| DownStream 10 | |
CAS#:64-17-5
CAS#:99-34-3
CAS#:618-98-4
CAS#:93-89-0
CAS#:78-39-7
CAS#:2702-58-1
CAS#:60-29-7
CAS#:99-33-2
CAS#:105-57-7
CAS#:141-78-6
CAS#:1949-51-5
CAS#:78238-13-8
CAS#:2900-63-2
CAS#:10394-67-9
CAS#:121-81-3
CAS#:205652-98-8
CAS#:349640-90-0
CAS#:39575-23-0This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2916399090 |
|---|---|
| Summary | 2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0% |
This table lists relevant public references with title, journal and publication metadata for this compound.
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The mechanism of action of ethanolamine deaminase. I. Studies with isotopic hydrogen and oxygen.
J. Biol. Chem. 244(2) , 449-56, (1969)
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Aggregates of hexakis (n-hexyloxy) triphenylene self-assemble in dodecane solution: intercalation of (-)-menthol 3, 5-dinitrobenzoate induces formation of helical structures. Gallivan JP and Schuster GB.
J. Org. Chem. 60(8) , 2423-29, (1995)
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This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
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Name: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Non-Small Cell...
Source: DTP/NCI
Target: N/A
External Id: IGROV1_OneDose
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 3,5-dinitro-benzoic acid ethyl ester |
| Benzoic acid,3,5-dinitro-,ethyl ester |
| EINECS 210-559-4 |
| 3,5-Dinitro-benzoesaeure-aethylester |
| MFCD00007232 |
| Aethyl-(3.5-dinitro-benzoat) |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the boiling point of ethyl 3,5-dinitrobenzoate? |
| A: Boiling point of ethyl 3,5-dinitrobenzoate is 367.1ºC at 760 mmHg. |
| Q: What is the safety information for ethyl 3,5-dinitrobenzoate? |
| A: Safety information for ethyl 3,5-dinitrobenzoate: S26-S36/37/39. |
| Q: What is the InChIKey of ethyl 3,5-dinitrobenzoate? |
| A: InChIKey of ethyl 3,5-dinitrobenzoate is IBQREHJPMPCXQA-UHFFFAOYSA-N. |
| Q: What is the SMILES notation of ethyl 3,5-dinitrobenzoate? |
| A: SMILES notation of ethyl 3,5-dinitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1. |
| Q: What are the upstream materials of ethyl 3,5-dinitrobenzoate? |
| A: Related upstream materials(CAS) of ethyl 3,5-dinitrobenzoate: 64-17-5;99-34-3;618-98-4;93-89-0;78-39-7;2702-58-1;60-29-7;99-33-2;105-57-7;141-78-6. |
| Q: What are the downstream products of ethyl 3,5-dinitrobenzoate? |
| A: Related downstream products(CAS) of ethyl 3,5-dinitrobenzoate: 1949-51-5;99-34-3;64-17-5;78238-13-8;2900-63-2;10394-67-9;121-81-3;205652-98-8;349640-90-0;39575-23-0. |
| Q: What English synonyms does ethyl 3,5-dinitrobenzoate have? |
| A: English synonyms of ethyl 3,5-dinitrobenzoate: 3,5-dinitro-benzoic acid ethyl ester, Benzoic acid,3,5-dinitro-,ethyl ester, EINECS 210-559-4, 3,5-Dinitro-benzoesaeure-aethylester, MFCD00007232, Aethyl-(3.5-dinitro-benzoat). |
| Q: What is the melting point of ethyl 3,5-dinitrobenzoate? |
| A: Melting point of ethyl 3,5-dinitrobenzoate is 94-95 °C(lit.). |
| Q: What is the molecular formula of ethyl 3,5-dinitrobenzoate? |
| A: Molecular formula of ethyl 3,5-dinitrobenzoate is C9H8N2O6. |
| Q: What is the CAS number of ethyl 3,5-dinitrobenzoate? |
| A: CAS number of ethyl 3,5-dinitrobenzoate is 618-71-3. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |