Basic information
- CAS
4099-65-4- Standard SMILES
CCCCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O- InChIKey
UZZSJGULYYQOOY-UHFFFAOYSA-N- Molecular formula
- C12H16N2O5
- Average molar mass
- 268.27 g/mol
- Monoisotopic mass
- 268.10592162
Names & identifiers
- Preferred name
- 2-Hexyl-4,6-dinitrophenol
- IUPAC
- 2-hexyl-4,6-dinitrophenol
- English name
- 2-hexyl-4,6-dinitrophenol
- Molecular formula
- C12H16N2O5
- Molecular weight
- 268.27
Names & synonyms
2-Hexyl-4,6-dinitrophenol4099-65-4EINECS 223-863-7DTXSID00193986RefChem:87303DTXCID40116477223-863-7Phenol, 2-hexyl-4,6-dinitro-SCHEMBL17965861UZZSJGULYYQOOY-UHFFFAOYSA-N2,4-DINITRO-6-HEXYLPHENOLNS00030896
Database identifiers
- CAS
4099-65-4- PubChem CID
- 20050
- DTXSID
DTXSID00193986- EC Number
- 223-863-7
- Nikkaji
- J224.905G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 312
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 394 · 394.0±42.0 °C(Predicted)
- Density
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- pka
- 4.8 · 4.80±0.44(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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