Basic information
- CAS
300567-24-2- Standard SMILES
COC(=O)CCSc1ccc(C(=O)OC)cc1[N+](=O)[O-]- InChIKey
XYRFGRPUSVXKBF-UHFFFAOYSA-N- Molecular formula
- C12H13NO6S
- Average molar mass
- 299.3 g/mol
- Monoisotopic mass
- 299.04635831
Names & identifiers
- Preferred name
- Methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoate
- IUPAC
- methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate
- English name
- Benzoic acid, 4-[(3-methoxy-3-oxopropyl)thio]-3-nitro-, methyl ester
- Molecular formula
- C12H13NO6S
- Molecular weight
- 299.3
Names & synonyms
300567-24-2methyl 4-[(3-methoxy-3-oxopropyl)sulfanyl]-3-nitrobenzoatemethyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoateMFCD00703854methyl 4-(3-methoxy-3-oxopropyl)sulfanyl-3-nitrobenzoate4-(2-METHOXYCARBONYL-ETHYLSULFANYL)-3-NITRO-BENZOIC ACID METHYL ESTERmethyl 4-((3-methoxy-3-oxopropyl)thio)-3-nitrobenzoateOprea1_529235SCHEMBL5300903XYRFGRPUSVXKBF-UHFFFAOYSA-NAKOS001033758AS-75958
Show more names
Benzoic acid, 4-[(3-methoxy-3-oxopropyl)thio]-3-nitro-, methyl ester
DB-114746CS-0243614EN300-26629D95122F659156SR-01000148311SR-01000148311-1Z56760537
Database identifiers
- CAS
300567-24-2- PubChem CID
- 722902
- EC Number
- 159-041-9、161-675-6
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Boiling point
- 434.5 · 434.5±45.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers6 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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