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125997-20-8

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Basic Information
CAS No.: 125997-20-8
Name: 2-BROMOETHYL 3-BROMONEOPENTYL 2-CHLOROETHYL PHOSPHATE
Molecular Structure:
Molecular Structure of 125997-20-8 (2-BROMOETHYL 3-BROMONEOPENTYL 2-CHLOROETHYL PHOSPHATE)
Formula: C9H18Br2ClO4P
Molecular Weight: 416.4716
Synonyms: Phosphoric acid, 3-bromo-2,2-dimethylpropyl 2-bromoethyl 2-chloroethyl ester;
Density: 1.613 g/cm3
Boiling Point: 399.4 °C at 760 mmHg
Flash Point: 195.4 °C
PSA: 54.57000
LogP: 4.19910
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Specification

The Phosphoric acid, mixed3-bromo-2,2-dimethylpropyl and 2-bromoethyl and 2-chloroethyl esters, with the CAS registry number of 125997-20-8, is also known as Phosphoric acid, 3-bromo-2,2-dimethylpropyl 2-bromoethyl 2-chloroethyl ester. Its molecular formula is C9H18Br2ClO4P and molecular weight is 416.4716. What's more, its IUPAC name is  (3-Bromo-2,2-dimethylpropyl) 2-bromoethyl 2-chloroethyl phosphate. This chemical's classification codes are TSCA Flag E [Subject to the Section 5(e) Consent Order of TSCA]; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]; TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA]; TSCA UVCB.

Physical properties about the Phosphoric acid, mixed3-bromo-2,2-dimethylpropyl and 2-bromoethyl and 2-chloroethyl esters are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 23.17; (6)ACD/BCF (pH 7.4): 23.17; (7)ACD/KOC (pH 5.5): 330.05; (8)ACD/KOC (pH 7.4): 330.05; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 76.13 cm3; (15)Molar Volume: 258.1 cm3; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.613 g/cm3; (18)Flash Point: 195.4 °C; (19)Enthalpy of Vaporization: 62.48 kJ/mol; (20)Boiling Point: 399.4 °C at 760 mmHg; (21)Vapour Pressure: 3.16E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCCOP(=O)(OCCCl)OCC(C)(C)CBr
(2) InChI: InChI=1/C9H18Br2ClO4P/c1-9(2,7-11)8-16-17(13,14-5-3-10)15-6-4-12/h3-8H2,1-2H3
(3) InChIKey: GZSKSYDWLZIPOX-UHFFFAOYAH