1,1-Dinitropropane
Basic information
- CAS
601-76-3- Standard SMILES
CCC([N+](=O)[O-])[N+](=O)[O-]- InChIKey
DFHLCCWFLMSKJI-UHFFFAOYSA-N- Molecular formula
- C3H6N2O4
- Average molar mass
- 134.09 g/mol
- Monoisotopic mass
- 134.03275668
Names & identifiers
- Preferred name
- 1,1-Dinitropropane
- IUPAC
- 1,1-dinitropropane
- English name
- 1,1-Dinitropropane
- Molecular formula
- C3H6N2O4
- Molecular weight
- 134.09
Names & synonyms
1,1-DinitropropanePROPANE, 1,1-DINITRO-UTF3NLW4R4NSC-16156DTXSID602088434-01-00-00234 (Beilstein Handbook Reference)RefChem:71119DTXCID10131334601-76-3NSC 16156BRN 1767171Propane,1-dinitro-
Show more names
1,1-dinitro-propaneUNII-UTF3NLW4R4WLN: WNY2&NWSCHEMBL1743375SCHEMBL1743376SCHEMBL9452624SCHEMBL27869282NSC16156
Database identifiers
- CAS
601-76-3- PubChem CID
- 11757
- DTXSID
DTXSID60208843- UNII
- UTF3NLW4R4
- Nikkaji
- J2.730H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -42 °C · -42°C
- Boiling point
- 197.16 °C · 197.16°C (rough estimate)
- Density
- 1.261 · 1.2610
- refractive index
- 1.4339 · 1.4339
- pka
- 1 · pK1:5.5 (20°C)
- FDA UNII
- 3 NLW4R4 · UTF3NLW4R4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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