Basic information
- CAS
94-22-4- Standard SMILES
CCCOC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
KXUOYHZSTGGNCK-UHFFFAOYSA-N- Molecular formula
- C10H11NO4
- Average molar mass
- 209.2 g/mol
- Monoisotopic mass
- 209.06880783
Names & identifiers
- Preferred name
- Benzoic acid, 4-nitro-, propyl ester
- IUPAC
- propyl 4-nitrobenzoate
- English name
- Propyl 4-nitrobenzoate
- Molecular formula
- C10H11NO4
- Molecular weight
- 209.2
Names & synonyms
94-22-4Benzoic acid, 4-nitro-, propyl estern-Propyl p-nitrobenzoateDTXSID00240186RefChem:1079199DTXCID00162677Propyl 4-nitrobenzoatep-Nitrobenzoic acid, n-propyl esterPropyl p-nitrobenzoateSCHEMBL1246017p-Nitrobenzoesaure-n-propylesterKXUOYHZSTGGNCK-UHFFFAOYSA-N
Show more names
4-nitrobenzoic acid propyl ester
ALBB-037255NSC406847STK427724AKOS003239618Benzoic acid, p-nitro-, propyl esterNSC 406847NSC-406847ST50909680
Database identifiers
- CAS
94-22-4- PubChem CID
- 7182
- DTXSID
DTXSID00240186- Nikkaji
- J935.146I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 34 °C · 34 °C
- Boiling point
- 328.1 · 328.1±25.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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