3,6-Dinitrophthalic acid
Basic information
- CAS
2300-16-5- Standard SMILES
O=C(O)c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1C(=O)O- InChIKey
MZDSOZBFTCRKNT-UHFFFAOYSA-N- Molecular formula
- C8H4N2O8
- Average molar mass
- 256.13 g/mol
- Monoisotopic mass
- 255.99676509
Names & identifiers
- Preferred name
- 3,6-Dinitrophthalic acid
- IUPAC
- 3,6-dinitrophthalic acid
- English name
- 3,6-dinitrophthalic acid
- Molecular formula
- C8H4N2O8
- Molecular weight
- 256.13
Names & synonyms
3,6-Dinitrophthalic acid2300-16-5EINECS 218-950-1DTXSID50177554RefChem:91787DTXCID10100045218-950-13,6-dinitrobenzene-1,2-dicarboxylic acid1,2-Benzenedicarboxylic acid, 3,6-dinitro-ZW8S2B8R293,6-Dinitrophthalsaure3,6-Dinitro-1,2-benzenedicarboxylic acid
Show more names
3,6-dinitrophtalic acid
3,6-dinitro phthalic acidUNII-ZW8S2B8R29SCHEMBL3826317MZDSOZBFTCRKNT-UHFFFAOYSA-NCAA30016AKOS003398232NS00027319ST45026062
Database identifiers
- CAS
2300-16-5- PubChem CID
- 75305
- DTXSID
DTXSID50177554- UNII
- ZW8S2B8R29
- EC Number
- 218-950-1
- Nikkaji
- J213.174I
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Boiling point
- 495.2 · 495.2±45.0 °C(Predicted)
- Density
- 1.853 · 1.853±0.06 g/cm3(Predicted)
- pka
- 0.17 · 0.17±0.29(Predicted)
- FDA UNII
- 8 S2B8R29 · ZW8S2B8R29
Chemistry & industry
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