Basic information
- CAS
68527-98-0- Standard SMILES
Cc1cc(OP(=O)(Oc2ccc([N+](=O)[O-])c(C)c2)Oc2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-]- InChIKey
SNIKDGGXGSYRMO-UHFFFAOYSA-N- Molecular formula
- C21H18N3O10P
- Average molar mass
- 503.4 g/mol
- Monoisotopic mass
- 503.07298078
Names & identifiers
- Preferred name
- Tris(3-methyl-4-nitrophenyl) phosphate
- IUPAC
- tris(3-methyl-4-nitrophenyl) phosphate
- English name
- tris(4-nitro-m-tolyl) phosphate
- Molecular formula
- C21H18N3O10P
- Molecular weight
- 503.36
Names & synonyms
tris(3-methyl-4-nitrophenyl) phosphate68527-98-0Tris(4-nitro-m-tolyl) phosphateEBP4X88WULPhenol, 3-methyl-4-nitro-, phosphate (3:1) (ester)EINECS 271-291-1Phenol, 3-methyl-4-nitro-, 1,1',1''-(phosphate)DTXSID0071621Phosphoric acid, tri(4-nitro-m-cresyl) esterRefChem:900230DTXCID2046090nitrophosphate
Show more names
Phosphoric acid tris(3-methyl-4-nitrophenyl) ester
UNII-EBP4X88WULSCHEMBL7110869SNIKDGGXGSYRMO-UHFFFAOYSA-NAKOS024434340NS00036638
Database identifiers
- CAS
68527-98-0- PubChem CID
- 110475
- DTXSID
DTXSID0071621- UNII
- EBP4X88WUL
- EC Number
- 271-291-1
- Nikkaji
- J70.216A
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 723
Physicochemical properties
- Boiling point
- 617.1 · 617.1±55.0 °C(Predicted)
- Density
- 1.47 · 1.470±0.06 g/cm3(Predicted)
- FDA UNII
- 4 X88WUL · EBP4X88WUL
- EPA Substance Registry System
- 3 · Phenol, 3-methyl-4-nitro-, phosphate (3:1) (ester) (68527-98-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- TSCA
- TSCA listed
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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H302-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 3-methyl-4-nitro-, 1,1',1''-(phosphate): INACTIVE
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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