Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate
PubChem CID
112436
Structure
Molecular Formula
Synonyms
- Phenol, 3-methyl-5-nitro-, phosphate (3:1) (ester)
- 70624-16-7
- DTXSID3072080
- Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate
- Phosphoric acid, tris(3-methyl-5-nitrophenyl)ester
Molecular Weight
503.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2024-12-14
Chemical Structure Depiction
tris(3-methyl-5-nitrophenyl) phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H18N3O10P/c1-13-4-16(22(25)26)10-19(7-13)32-35(31,33-20-8-14(2)5-17(11-20)23(27)28)34-21-9-15(3)6-18(12-21)24(29)30/h4-12H,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NYUYNOJFDIQXGE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)[N+](=O)[O-])C)OC3=CC(=CC(=C3)[N+](=O)[O-])C)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C21H18N3O10P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
503.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
503.07298078 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
503.07298078 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
182Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
723
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Benzene, 1,1'-oxybis-, monochloro bis(2-methylpropyl) deriv. (annotation moved to)
EPA TSCA Commercial Activity Status
Phenol, 3-methyl-5-nitro-, 1,1',1''-phosphate: INACTIVE
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Phenol, 3-methyl-5-nitro-, 1,1′,1′′-phosphatehttps://commonchemistry.cas.org/detail?cas_rn=70624-16-7
- ChemIDplusPhenol, 3-methyl-5-nitro-, 1,1',1''-phosphatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0070624167ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCAPhenol, 3-methyl-5-nitro-, 1,1',1''-phosphatehttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxPhenol, 3-methyl-5-nitro-, phosphate (3:1) (ester)https://comptox.epa.gov/dashboard/DTXSID3072080CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataPhenol, 3-methyl-5-nitro-, phosphate (3:1) (ester)https://www.wikidata.org/wiki/Q81999972
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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