o-Cresol, 3,5-dinitro-
Completing data — refresh the page later to see the latest
Basic information
- CAS
497-56-3- Standard SMILES
Cc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
KSHJAFFDLKPUMT-UHFFFAOYSA-N- Molecular formula
- C7H6N2O5
- Average molar mass
- 198.13 g/mol
- Monoisotopic mass
- 198.0276713
Names & identifiers
- Preferred name
- o-Cresol, 3,5-dinitro-
- IUPAC
- 2-methyl-3,5-dinitrophenol
- English name
- 3,5-DINITRO-ORTHO-CRESOL
- Molecular formula
- C7H6N2O5
- Molecular weight
- 198.13
Names & synonyms
3,5-Dinitro-o-cresol2-Methyl-3,5-dinitrophenol497-56-3o-Cresol, 3,5-dinitro-Phenol, 2-methyl-3,5-dinitro-CCRIS 3141NSC 8734AI3-00158DTXSID2075423RefChem:855226DTXCID8040721Phenol, 2-methyl-3,5-dinitro-(9CI)
Show more names
623-007-63,5-Dinitro-ortho-cresol4,6-Dinitro-2-hydroxytolueneGZL54GG8S5NSC-8734Phenol,2-methyl-3,5-dinitro-NSC8734o-Cresol,5-dinitro-
Database identifiers
- CAS
497-56-3- PubChem CID
- 68131
- DTXSID
DTXSID2075423- UNII
- GZL54GG8S5
- EC Number
- 623-007-6
- Nikkaji
- J55.422G
Properties
Computed structural propertiesFilling in
- 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
- 245
Physicochemical properties
- Melting point
- 85 °C · 85°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
- 7.06 · 7.06±0.24(Predicted)
- CAS DataBase Reference
- 497 · 497-56-3
- FDA UNII
- 54 GG8S5 · GZL54GG8S5
- EPA Substance Registry System
- 2 · Phenol, 2-methyl-3,5-dinitro- (497-56-3)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 314 · H314-H300-H310
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
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
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- Hazard statements
- H314-H300-H310
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
Uses3,5-Dinitro-o-cresol is a nitro aromatic compound (NAC), a pollutant often found in trinitrotoluene red water.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…