Basic information
- CAS
22913-12-8- Standard SMILES
Cc1ccc(C(=O)OC(C)C)cc1[N+](=O)[O-]- InChIKey
RRJBUFUVPLLLJD-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- Isopropyl 3-nitro-p-toluate
- IUPAC
- propan-2-yl 4-methyl-3-nitrobenzoate
- English name
- isopropyl 3-nitro-p-toluate
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
Isopropyl 3-nitro-p-toluatepropan-2-yl 4-methyl-3-nitrobenzoate22913-12-8isopropyl 4-methyl-3-nitrobenzoateEINECS 245-320-3AXS9XA3UV7DTXSID80177461AKOS0089488901-Methylethyl 4-methyl-3-nitrobenzoateNS00027297Benzoic acid, 4-methyl-3-nitro-, 1-methylethyl ester4-Methyl-3-nitrobenzoic acid 1-methylethyl ester
Database identifiers
- CAS
22913-12-8- PubChem CID
- 89900
- DTXSID
DTXSID80177461- UNII
- AXS9XA3UV7
- EC Number
- 245-320-3
- Nikkaji
- J318.358K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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