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

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Name

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

EINECS N/A
CAS No. 455-80-1 Density g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C18H27FINO2•ClH Boiling Point 450.2°Cat760mmHg
Molecular Weight 471.82 Flash Point 226.1°C
Transport Information N/A Appearance N/A
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 N/A
Molecular Structure Molecular Structure of 455-80-1 (3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate hydrochloride (1:1)) Hazard Symbols N/A
Synonyms

N/A

 

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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