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Phosphonic acid, propyl-, dibutyl ester

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Name

Phosphonic acid, propyl-, dibutyl ester

EINECS N/A
CAS No. 4628-12-0 Density 0.956 g/cm3
PSA 45.34000 LogP 4.22290
Solubility N/A Melting Point N/A
Formula C11H25O3P Boiling Point 300 °C at 760 mmHg
Molecular Weight 236.291 Flash Point 149.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4628-12-0 (DIBUTYL(1-PROPYL)PHOSPHONATE) Hazard Symbols N/A
Synonyms

Phosphonicacid, propyl-, dibutyl ester (6CI,7CI,8CI,9CI);Dibutyl propylphosphonate;NSC222698;

Article Data 5

Phosphonic acid, propyl-, dibutyl ester Specification

This chemical is called Phosphonic acid, propyl-, dibutyl ester, and its systematic name is Dibutyl propylphosphonate. With the molecular formula of C11H25O3P, its molecular weight is 236.29. The CAS registry number of this chemical is 4628-12-0. Additionally, it should be sealed in the cool and dry environment.

Other characteristics of the Phosphonic acid, propyl-, dibutyl ester can be summarised as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 257.08; (6)ACD/BCF (pH 7.4): 257.08; (7)ACD/KOC (pH 5.5): 1848.13; (8)ACD/KOC (pH 7.4): 1848.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 63.37 cm3; (15)Molar Volume: 246.9 cm3; (16)Polarizability: 25.12×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.956 g/cm3; (19)Flash Point: 149.1 °C; (20)Enthalpy of Vaporization: 51.85 kJ/mol; (21)Boiling Point: 300 °C at 760 mmHg; (22)Vapour Pressure: 0.00205 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
1.SMILES: O=P(OCCCC)(OCCCC)CCC
2.InChI: InChI=1/C11H25O3P/c1-4-7-9-13-15(12,11-6-3)14-10-8-5-2/h4-11H2,1-3H3
3.InChIKey: XCUMIEFHVASVMQ-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03462,

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