Product Name

  • Name

    diiodobenzotepa

  • EINECS
  • CAS No. 4460-32-6
  • Density 2.31g/cm3
  • Solubility
  • Melting Point
  • Formula C11H12I2N3O2P
  • Boiling Point
  • Molecular Weight 503.03
  • Flash Point
  • Transport Information
  • Appearance
  • Safety Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of POx, NOx, and I−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 4460-32-6 (diiodobenzotepa)
  • Hazard Symbols
  • Synonyms Diiodbenzoteph;Dijodbenzotef;Diiodobenzotepa;Diiodobenzoteph;Diiodobenzotef;2,5-Diodobenzo-TEPA;
  • PSA 62.00000
  • LogP 2.63160

N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide Chemical Properties

Molecule structure of N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide (CAS NO.4460-32-6):

IUPAC Name: N-[Bis(aziridin-1-yl)phosphoryl]-2,5-diiodobenzamide 
Molecular Weight: 503.014581 g/mol
Molecular Formula: C11H12I2N3O2P 
Density: 2.31 g/cm3
Index of Refraction: 1.765
Molar Refractivity: 89.93 cm3
Molar Volume: 217.3 cm3
Polarizability: 35.65×10-24 cm3
Surface Tension: 80 dyne/cm
XLogP3: 1.7
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Tautomer Count: 3
Exact Mass: 502.875649
MonoIsotopic Mass: 502.875649
Topological Polar Surface Area: 52.2
Complexity: 412
Canonical SMILES: C1CN1P(=O)(NC(=O)C2=C(C=CC(=C2)I)I)N3CC3
InChI: InChI=1S/C11H12I2N3O2P/c12-8-1-2-10(13)9(7-8)11(17)14-19(18,15-3-4-15)16-5-6-16/h1-2,7H,3-6H2,(H,14,17,18)
InChIKey of N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide (CAS NO.4460-32-6): BFKKCDNAUZMDOX-UHFFFAOYSA-N

N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide Toxicity Data With Reference

1.    

orl-rat LD50:500 mg/kg

     PCJOAU    Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. 12 (1978),689.
2.    

ipr-rat LD50:500 mg/kg

     RPTOAN    Russian Pharmacology and Toxicology. Translation of FATOAO. 41 (1978),135.

N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of POx, NOx, and I−.

N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide Specification

 N-2,5-Diiodobenzoyl-N',N',N'',N''-diethylenephosphortriamide (CAS NO.4460-32-6) is also named as 2,5-Diodobenzo-TEPA ; 5-20-01-00115 (Beilstein Handbook Reference) ; BRN 1324621 ; Diiodbenzoteph ; Diiodobenzotef ; Diiodobenzotepa ; Diiodobenzoteph ; Dijodbenzotef ; NSC 167781 ; Phosphinic amide, P,P-bis(1-aziridinyl)-2,5-diiodobenzoyl- ; Benzamide, N-(bis(1-aziridinyl)phosphinyl)-2,5-diiodo- .

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