2-(3-Nitrophenoxy)benzoic acid
Basic information
- CAS
6312-86-3- Standard SMILES
O=C(O)c1ccccc1Oc1cccc([N+](=O)[O-])c1- InChIKey
GMOXZMUNJIZOHU-UHFFFAOYSA-N- Molecular formula
- C13H9NO5
- Average molar mass
- 259.21 g/mol
- Monoisotopic mass
- 259.04807239
Names & identifiers
- Preferred name
- 2-(3-Nitrophenoxy)benzoic acid
- IUPAC
- 2-(3-nitrophenoxy)benzoic acid
- English name
- 2-(3-nitrophenoxy)Benzoic acid
- Molecular formula
- C13H9NO5
- Molecular weight
- 259.21
Names & synonyms
2-(3-nitrophenoxy)benzoic acid6312-86-3Benzoic acid,2-(3-nitrophenoxy)-NSC40575Maybridge1_006457Oprea1_247687SCHEMBL7913156HMS559N11DTXSID10285124NSC-40575DB-073263Benzoic acid, 2-(3-nitrophenoxy)-
Database identifiers
- CAS
6312-86-3- PubChem CID
- 237250
- DTXSID
DTXSID10285124
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 138 · 138-139 °C
- Boiling point
- 410.5 · 410.5±30.0 °C(Predicted)
- Density
- 1.405 · 1.405±0.06 g/cm3(Predicted)
- pka
- 3.19 · 3.19±0.36(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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