Basic information
- CAS
16891-99-9- Standard SMILES
CCCCCCCCCCCC[N+](=O)[O-]- InChIKey
MQEMKUTWMALMCC-UHFFFAOYSA-N- Molecular formula
- C12H25NO2
- Average molar mass
- 215.33 g/mol
- Monoisotopic mass
- 215.18852904
Names & identifiers
- Preferred name
- 1-Nitrododecane
- IUPAC
- 1-nitrododecane
- English name
- 1-Nitrododecane
- Molecular formula
- C12H25NO2
- Molecular weight
- 215.33
Names & synonyms
1-Nitrododecane16891-99-9EINECS 240-929-0DTXSID70168626NSC 76735RefChem:76589DTXCID3091117240-929-0MQEMKUTWMALMCC-UHFFFAOYSA-NDodecane, 1-nitro-NSC-76735nitrododecane
Show more names
NSC767359JRZ4JLN9MSCHEMBL1117312SCHEMBL1228962SCHEMBL7571350MFCD00047762SY266518DB-043770
Database identifiers
- CAS
16891-99-9- PubChem CID
- 85629
- DTXSID
DTXSID70168626- UNII
- 9JRZ4JLN9M
- EC Number
- 240-929-0
- Nikkaji
- J236.274K
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Boiling point
- 305.62 °C · 305.62°C (rough estimate)
- Density
- 0.8928 · 0.8928 (estimate)
- refractive index
- 1.4428 · 1.4428 (estimate)
- pka
- 8.65 · 8.65±0.29(Predicted)
Chemistry & industry
Suppliers3 total
韶远科技(上海)有限公司4000665055 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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