Basic information
- CAS
63989-82-2- Standard SMILES
Cc1c([N+](=O)[O-])cc(O)cc1[N+](=O)[O-]- InChIKey
HTAMNOAYOHLVPQ-UHFFFAOYSA-N- Molecular formula
- C7H6N2O5
- Average molar mass
- 198.13 g/mol
- Monoisotopic mass
- 198.0276713
Names & identifiers
- Preferred name
- 4-Methyl-3,5-dinitrophenol
- IUPAC
- 4-methyl-3,5-dinitrophenol
- English name
- 3,5-dinitro-p-cresol
- Molecular formula
- C7H6N2O5
- Molecular weight
- 198.13
Names & synonyms
4-methyl-3,5-dinitrophenol63989-82-2p-CRESOL, 3,5-DINITRO-DTXSID10213922RefChem:1071099DTXCID40136413264-594-53,5-Dinitro-p-cresolEINECS 264-594-53,5-Dinitro-p-kresolSCHEMBL11273954HTAMNOAYOHLVPQ-UHFFFAOYSA-N
Show more names
Phenol, 4-methyl-3,5-dinitro-
AKOS004121770DB-314899NS00035613
Database identifiers
- CAS
63989-82-2- PubChem CID
- 46156
- DTXSID
DTXSID10213922- EC Number
- 264-594-5
- Nikkaji
- J118.437G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 154.5 °C · 154.5°C
- Boiling point
- 335.43 °C · 335.43°C (rough estimate)
- Density
- 1.5928 · 1.5928 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- pka
- 7.03 · 7.03±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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