methyl 4-({3-nitrobenzoyl}oxy)[1,4]benzodioxino[2,3-b]quinoxaline-2-carboxylate
- Iupac Name:zinc;sulfate;hydrate
- CAS No.: 7446-19-7
- Molecular Weight:179.451
- Modify Date.: 2022-04-13 22:31
1. Names and Identifiers
- 1.1 Name
- methyl 4-({3-nitrobenzoyl}oxy)[1,4]benzodioxino[2,3-b]quinoxaline-2-carboxylate
- 1.2 CAS No.
- 7446-19-7
- 1.3 CID
- 62639
- 1.4 Molecular Formula
- C30H34BrNO6 (isomer)
- 1.5 Inchi
- InChI=1S/H2O4S.H2O.Zn/c1-5(2,3)4;;/h(H2,1,2,3,4);1H2;/q;;+2/p-2
- 1.6 InChkey
- RNZCSKGULNFAMC-UHFFFAOYSA-L
- 1.7 Canonical Smiles
- O.[O-]S(=O)(=O)[O-].[Zn+2]
- 1.8 Isomers Smiles
- O.[O-]S(=O)(=O)[O-].[Zn+2]
2. Properties
- 3.1 Melting point
- decomposes at 238℃ [KIR84]
- 3.1 Boiling point
- 507.1±45.0 C at 760 mmHg (Predicted)
- 3.1 Precise Quality
- 177.89100
- 3.1 PSA
- 97.87000
- 3.1 logP
- -0.32400
3. Safety and Handling
- 4.1 Symbol
- GHS05, GHS07, GHS09
- 4.1 Signal Word
- Danger
- 4.1 Risk Statements
- R22;R41;R50/53
- 4.1 Safety Statements
- S22;S26;S39;S46;S60;S61
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 9
- 4.1 Hazard Declaration
- H302-H318-H410
- 4.1 RIDADR
- UN 3077
- 4.1 Caution Statement
- P273-P280-P305 + P351 + P338-P501
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Serious eye damage, Category 1
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Danger |
Hazard statement(s) | H302 Harmful if swallowed H318 Causes serious eye damage H400 Very toxic to aquatic life H410 Very toxic to aquatic life with long lasting effects |
Precautionary statement(s) | |
Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P391 Collect spillage. |
Storage | none |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 179.451g/mol
- Molecular Formula: C30H34BrNO6
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 177.891436
- Monoisotopic Mass: 177.891436
- Complexity: 62.2
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 89.6
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 3
- CACTVS Substructure Key Fingerprint: AAADcQAAOABAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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