1,3-Cyclohexanedione, 5,5-dimethyl-2-nitro-
Basic information
- CAS
37862-17-2- Standard SMILES
CC1(C)CC(=O)C([N+](=O)[O-])C(=O)C1- InChIKey
UVBVMIUGMLTNQE-UHFFFAOYSA-N- Molecular formula
- C8H11NO4
- Average molar mass
- 185.18 g/mol
- Monoisotopic mass
- 185.06880783
Names & identifiers
- Preferred name
- 1,3-Cyclohexanedione, 5,5-dimethyl-2-nitro-
- IUPAC
- 5,5-dimethyl-2-nitrocyclohexane-1,3-dione
- English name
- 5,5-Dimethyl-2-nitro-cyclohexane-1,3-dione
- Molecular formula
- C8H11NO4
- Molecular weight
- 185.18
Names & synonyms
37862-17-21,3-Cyclohexanedione, 5,5-dimethyl-2-nitro-DTXSID80399989RefChem:218213DTXCID503508455,5-dimethyl-2-nitrocyclohexane-1,3-dioneNitromethon5,5-dimethyl-2-nitro-cyclohexane-1,3-dioneSCHEMBL2729648AKOS0243262785,5-dimethyl-2-nitro-1,3-cyclohexanedione
Database identifiers
- CAS
37862-17-2- PubChem CID
- 4153467
- DTXSID
DTXSID80399989- EC Number
- 118-678-2
- Nikkaji
- J3.216.201K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 105 °C · 105 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
- Boiling point
- 338.6 · 338.6±42.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 2.04 · 2.04±0.42(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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