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66498-59-7

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Basic Information
CAS No.: 66498-59-7
Name: DIETHYL 3-BROMO-1-PROPENE PHOSPHONATE
Article Data: 7
Molecular Structure:
Molecular Structure of 66498-59-7 (DIETHYL 3-BROMO-1-PROPENE PHOSPHONATE)
Formula: C7H14BrO3P
Molecular Weight: 257.06
Synonyms: Diethyl (3-bromoprop-1-(E)-en-1-yl)phosphonate;
Density: 1.369 g/cm3
Boiling Point: 289.5 °C at 760 mmHg
Flash Point: 128.9 °C
Hazard Symbols: IrritantXi
Safety: 24/25
PSA: 45.34000
LogP: 3.16110
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Specification

The (E)-3-Bromo-1-diethoxyphosphoryl-prop-1-ene, with the CAS registry number of 66498-59-7, is also known as Diethyl (3-bromoprop-1-(E)-en-1-yl)phosphonate. This chemical's molecular formula is C7H14BrO3P and molecular weight is 257.06. What's more, its systematic name is Diethyl [(1E)-3-bromoprop-1-en-1-yl]phosphonate. In addition, it may cause inflammation to the skin or other mucous membranes. And you should avoid contacting with skin and eyes.

Physical properties about (E)-3-Bromo-1-diethoxyphosphoryl-prop-1-ene are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 86.56; (6)ACD/BCF (pH 7.4): 86.56; (7)ACD/KOC (pH 5.5): 847.9; (8)ACD/KOC (pH 7.4): 847.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.34 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 52.63 cm3; (15)Molar Volume: 187.7 cm3; (16)Polarizability: 20.86×10-24 cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.369 g/cm3; (19)Flash Point: 128.9 °C; (20)Enthalpy of Vaporization: 50.76 kJ/mol; (21)Boiling Point: 289.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00381 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCC)(OCC)/C=C/CBr
(2) InChI: InChI=1/C7H14BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5,7H,3-4,6H2,1-2H3/b7-5+
(3) InChIKey: YTQMZWCJYREOLX-FNORWQNLBF