Methyl 3-amino-4-tert-butyl-5-nitrobenzoate
Basic information
- CAS
200630-85-9- Standard SMILES
COC(=O)c1cc(N)c(C(C)(C)C)c([N+](=O)[O-])c1- InChIKey
CFKCLNSBUNWXLX-UHFFFAOYSA-N- Molecular formula
- C12H16N2O4
- Average molar mass
- 252.27 g/mol
- Monoisotopic mass
- 252.111007
Names & identifiers
- Preferred name
- Methyl 3-amino-4-tert-butyl-5-nitrobenzoate
- IUPAC
- methyl 3-amino-4-tert-butyl-5-nitrobenzoate
Names & synonyms
methyl 3-amino-4-tert-butyl-5-nitrobenzoateAKOS024324873
Database identifiers
- CAS
200630-85-9- PubChem CID
- 4152950
- EC Number
- 113-946-5
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 332
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)
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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