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CAS No.: | 4628-12-0 |
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Name: | DIBUTYL(1-PROPYL)PHOSPHONATE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H25O3P |
Molecular Weight: | 236.291 |
Synonyms: | Phosphonicacid, propyl-, dibutyl ester (6CI,7CI,8CI,9CI);Dibutyl propylphosphonate;NSC222698; |
Density: | 0.956 g/cm3 |
Boiling Point: | 300 °C at 760 mmHg |
Flash Point: | 149.1 °C |
PSA: | 45.34000 |
LogP: | 4.22290 |
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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, |