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Home> Hot Product Listed P   > Phosphoric acid,tri-2-propen-1-yl ester
58-20-8 structure

Phosphoric acid,tri-2-propen-1-yl ester

Iupac Name:[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CAS No.:58-20-8
Molecular Weight:412.614
Molecular Formula:C15H33O2PS (isomer)
Names and Identifiers
Synonyms

allylphosphate AURORA KA-1639 NSC30703 PHOSPHORIC ACID TRIALLYL ESTER Phosphoric acid, triallyl ester (8CI) Phosphoricacid, tri-2-propenyl ester (9CI) Phosphoricacid,tri-2-propenylester Triallyl orthophosphate Triallyl phosphate triallylfosfat triallylorthophosphate triprop-2-enyl phosphate

Inchi
InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
InChkey
HPFVBGJFAYZEBE-ZLQWOROUSA-N
Canonical Smiles
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35C
Properties
Melting Point
98 - 104 C
Boiling Point
1471.6°Cat760mmHg
Refractive Index
1.546
Flash Point
193.9ºC
Solubility
Water solubility = >1 g/L
Color/Form
WATER-WHITE LIQ
Spectral properties
INDEX OF REFRACTION: 1.448 @ 25 DEG C/D
IR: 9672 (Sadtler Research Laboratories Prism Collection)
NMR: 11534 (Sadtler Research Laboratories Spectral Collection)
Safety and Handling
Risk Statements
R45
Safety Statements
53-22-26-36
Safety

Poison by intravenous route. Can explode on distillation. When heated to decomposition it emits toxic fumes of POx. See also PHOSPHATES, ESTERS, and ALLYL COMPOUNDS.
Safety Information of Triallyl phosphate (CAS NO.1623-19-4):
Risk Statements: 36/37/38
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin 
Safety Statements: 26-36/37/39
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:  Wear suitable protective clothing  
37:  Wear suitable gloves 
39:  Wear eye/face protection 

Toxicity
1.    

ipr-mus LDLo:500 mg/kg

    CBCCT*    “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 5 (1953),337.
2.    

ivn-mus LD50:70,800 µg/kg

    CBCCT*    “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 6 (1954),138.
Transport
HAZARD
Specification

 Triallyl phosphate ,its CAS NO. is 1623-19-4,the synonyms is Aurora ka-1639 ; Triallyl phosphate ; Phosphoric acid triallyl ester ; Allylphosphate ; Phosphoricacid,tri-2-propenylester ; Triallylfosfat ; Triallylorthophosphate .

Report

Reported in EPA TSCA Inventory.

Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H350 May cause cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:412.614g/mol
  • Molecular Formula:C15H33O2PS
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.4
  • Exact Mass:412.298
  • Monoisotopic Mass:412.298
  • Complexity:732
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYIAAAAAAAGDAAAAAGgAAAAAADxSggAICCAAABACI AqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAA AA==
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