2-Nitrocyclododecanone
Basic information
- CAS
13154-31-9- Standard SMILES
O=C1CCCCCCCCCCC1[N+](=O)[O-]- InChIKey
SIKBTEDZSLYKRA-UHFFFAOYSA-N- Molecular formula
- C12H21NO3
- Average molar mass
- 227.3 g/mol
- Monoisotopic mass
- 227.15214353
Names & identifiers
- Preferred name
- 2-Nitrocyclododecanone
- IUPAC
- 2-nitrocyclododecan-1-one
- English name
- 2-Nitrocyclododecanone
- Molecular formula
- C12H21NO3
- Molecular weight
- 227.3
Names & synonyms
2-Nitrocyclododecanone13154-31-9DTXSID60319089RefChem:264332DTXCID102702122-nitrocyclododecan-1-oneCyclododecanone, 2-nitro-2-nitro cyclododecan-1-onenitrocyclododecanoneNSC3396292-Nitrocyclododecanone, 98%SCHEMBL3290907
Show more names
SIKBTEDZSLYKRA-UHFFFAOYSA-NAKOS015912864NSC-339629
Database identifiers
- CAS
13154-31-9- PubChem CID
- 334447
- DTXSID
DTXSID60319089- Nikkaji
- J461.099G
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 77 · 77-80 °C(lit.)
- Boiling point
- 366.2 · 366.2±21.0 °C(Predicted)
- Density
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- pka
- 6 · 6.00±0.20(Predicted)
- WGK Germany
- 3 · 3
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
- wgk
- 3
Suppliers
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Related reactions
1 records
Compound notes
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