Basic information
- CAS
2736-80-3- Standard SMILES
O=[N+]([O-])C(CO)(CO)[N+](=O)[O-]- InChIKey
IUKKSAGYDLAHGF-UHFFFAOYSA-N- Molecular formula
- C3H6N2O6
- Average molar mass
- 166.09 g/mol
- Monoisotopic mass
- 166.02258592
Names & identifiers
- Preferred name
- 2,2-Dinitropropane-1,3-diol
- IUPAC
- 2,2-dinitropropane-1,3-diol
- English name
- 2,2-dinitropropane-1,3-diol
- Molecular formula
- C3H6N2O6
- Molecular weight
- 166.09
Names & synonyms
2,2-Dinitropropane-1,3-diol2736-80-32,2-Dinitro-1,3-propanediol1,3-Propanediol, 2,2-dinitro-1, 2,2-dinitro-7TD2178H7JNSC-2694NSC 2694EINECS 220-360-4BRN 1782070NSC2694UNII-7TD2178H7J
Show more names
SCHEMBL1700892DTXSID90883889AKOS0062716091,3-PROPANEDIOL,2,2-DINITRO-DS-008379NS00048326ST50979923
Database identifiers
- CAS
2736-80-3- PubChem CID
- 75955
- DTXSID
DTXSID90883889- UNII
- 7TD2178H7J
- EC Number
- 220-360-4
- Nikkaji
- J50.806C
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 141 °C · 141°C
- Boiling point
- 294.26 °C · 294.26°C (rough estimate)
- Density
- 1.54 g/cm3 · 1.54 g/cm3(Temp: 25 °C)
- refractive index
- 1.4715 · 1.4715 (estimate)
- pka
- 11.14 · 11.14±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 TD2178H7J · 7TD2178H7J
- EPA Substance Registry System
- 1 · 1,3-Propanediol, 2,2-dinitro- (2736-80-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Propanediol, 2,2-dinitro-: INACTIVE
Suppliers2 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海普黎康化工科技有限公司021-54321516 17717324060 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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