Product Name

  • Name

    3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride (1:1)

  • EINECS
  • CAS No. 455-80-1
  • Density g/cm3
  • Solubility
  • Melting Point
  • Formula C18H27FINO2•ClH
  • Boiling Point 450.2°Cat760mmHg
  • Molecular Weight 471.82
  • Flash Point 226.1°C
  • Transport Information
  • Appearance
  • Safety Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition it emits very toxic fumes of F−, NOx, I−, and HCl.
  • Risk Codes
  • Molecular Structure Molecular Structure of 455-80-1 (3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride (1:1))
  • Hazard Symbols
  • Synonyms
  • PSA
  • LogP

Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate Chemical Properties

Product Name: Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate (CAS NO.455-80-1)


Molecular Formula: C18H27FINO2•ClH
Molecular Weight: 471.82g/mol
Mol File: 455-80-1.mol
Boiling point: 450.2 °C at 760 mmHg
Flash Point: 226.1 °C
Enthalpy of Vaporization: 70.91 kJ/mol
Vapour Pressure: 2.68E-08 mmHg at 25°C
XLogP3-AA:
H-Bond Donor: 1
H-Bond Acceptor: 4
Structure Descriptors of Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate (CAS NO.455-80-1):
  IUPAC Name: 3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride
  Canonical SMILES: CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I.Cl
  InChI: InChI=1S/C18H27FINO2.ClH/c1-3-5-10-21(11-6-4-2)12-7-13-23-18(22)15-8-9-16(19)17(20)14-15;/h8-9,14H,3-7,10-13H2,1-2H3;1H 
  InChIKey: HQMLPMDFUQGCBW-UHFFFAOYSA-N

Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 3gm/kg (3000mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 39, Pg. 4, 1950.
mouse LDLo intravenous 55mg/kg (55mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 39, Pg. 4, 1950.

Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate Safety Profile

Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition it emits very toxic fumes of F−, NOx, I−, and HCl.

Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate Specification

 Hydrochloride of the di-n-butylaminopropyl 3-iodo-4-fluorobenzoate , its CAS NO. is 455-80-1, the synonyms are 4-Fluoro-3-iodobenzoic acid, 3-(dibutylamino)propyl ester, hydrochloride ; Dibutylaminopropyl 3-iodo-4-fluorobenzoate HCl ; Benzoic acid, 4-fluoro-3-iodo-, 3-(dibutylamino)propyl ester, hydrochloride .

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