Basic information
- CAS
18461-55-7- Standard SMILES
CC(=O)Oc1c(C)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
OEMKFZGDLXBFNO-UHFFFAOYSA-N- Molecular formula
- C9H8N2O6
- Average molar mass
- 240.17 g/mol
- Monoisotopic mass
- 240.03823598
Names & identifiers
- Preferred name
- 2-Methyl-4,6-dinitrophenyl acetate
- IUPAC
- (2-methyl-4,6-dinitrophenyl) acetate
- English name
- Acetic acid 2-methyl-4,6-dinitrophenyl ester
- Molecular formula
- C9H8N2O6
- Molecular weight
- 240.17
Names & synonyms
18461-55-74,6-Dinitro-o-cresol acetate2-methyl-4,6-dinitrophenyl acetateo-CRESOL, 4,6-DINITRO-, ACETATEPhenol, 2-methyl-4,6-dinitro-, acetate (ester)NSC-406132Y7LFF4L39LDTXSID90939850RefChem:1063728DTXCID201368336Phenol, 2-methyl-4,6-dinitro, acetateDNOK-acetat [Czech]
Show more names
(2-methyl-4,6-dinitrophenyl) acetateDNOK-acetatNSC 406132BRN 1994636Acetic acid, 4,6-dinitro-o-cresyl esterAcetic acid 2-methyl-4,6-dinitrophenyl ester4,6-Dinitro-o-tolylester kyseliny octove [Czech]4,6-Dinitro-o-kresylester kyseliny octove [Czech]
Database identifiers
- CAS
18461-55-7- PubChem CID
- 29079
- DTXSID
DTXSID90939850- UNII
- Y7LFF4L39L
- Nikkaji
- J48.509H
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 382.88 °C · 382.88°C (rough estimate)
- Density
- 1.519 · 1.5190 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- FDA UNII
- 7 LFF4L39L · Y7LFF4L39L
- EPA Substance Registry System
- 4 · 4,6-Dinitro-o-cresol acetate (18461-55-7)
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 46 mg/kg 28ZPAK -,131,72
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
- Toxicity
- LD50 orl-rat: 46 mg/kg 28ZPAK -,131,72
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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