Basic information
- CAS
618-71-3- Standard SMILES
CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
IBQREHJPMPCXQA-UHFFFAOYSA-N- Molecular formula
- C9H8N2O6
- Average molar mass
- 240.17 g/mol
- Monoisotopic mass
- 240.03823598
Names & identifiers
- Preferred name
- Ethyl 3,5-dinitrobenzoate
- IUPAC
- ethyl 3,5-dinitrobenzoate
- English name
- Ethyl 3,5-dinitrobenzoate
- Molecular formula
- C9H8N2O6
- Molecular weight
- 240.17
Names & synonyms
Ethyl 3,5-dinitrobenzoateBenzoic acid, 3,5-dinitro-, ethyl esterEINECS 210-559-4DTXSID20210801NSC 32741RefChem:138655DTXCID10133292210-559-4IBQREHJPMPCXQA-UHFFFAOYSA-N618-71-3MFCD00007232NSC32741
Show more names
3 5-DINITROBENZOIC ACID ETHYLSTER
3,5-dinitrobenzoic acid ethyl esterVitamin D2 Impurity 6SCHEMBL1114367Ethyl 3,5-dinitrobenzoate, 99%NSC-327413,5-dinitro-benzoic acid ethyl esterAKOS002271179AKOS015889568
Database identifiers
- CAS
618-71-3- PubChem CID
- 69255
- DTXSID
DTXSID20210801- EC Number
- 210-559-4
- Nikkaji
- J134.788H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 298
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 94 · 94-95 °C (lit.)
- Boiling point
- 382.88 °C · 382.88°C (rough estimate)
- Density
- 1.295 · 1.2950
- refractive index
- 1.56 · 1.5600 (estimate)
- storage temp.
- Store at room temperature
- form
- solid
- Appearance
- White to off-white Solid
- BRN
- 1995473 · 1995473
- InChI
- 1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
- InChIKey
- IBQREHJPMPCXQA-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
- CAS DataBase Reference
- 618 · 618-71-3(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39-24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P262
Chemistry & industry
Applications
UsesEthyl 3,5-dinitrobenzoate forms charge transfer spectra with n-alkane solutions containing hexakis(n-hexyloxy)triphenylene. Nuclear magnetic resonance spectra of ethyl 3,5-dinitrobenzoate was studied.
General DescriptionEthyl 3,5-dinitrobenzoate forms charge transfer spectra with n-alkane solutions containing hexakis(n-hexyloxy)triphenylene. Nuclear magnetic resonance spectra of ethyl 3,5-dinitrobenzoate was studied.
Suppliers35 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
Jinan Liheng Biotechnology Co., Ltd.15865262812 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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