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455-80-1

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Basic Information
CAS No.: 455-80-1
Name: 3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride (1:1)
Molecular Structure:
Molecular Structure of 455-80-1 (3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride (1:1))
Formula: C18H27FINO2•ClH
Molecular Weight: 471.82
Density: g/cm3
Boiling Point: 450.2°Cat760mmHg
Flash Point: 226.1°C
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.
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  • 3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride

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

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Chemistry

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

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.

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.

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 .