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128833-03-4

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Basic Information
CAS No.: 128833-03-4
Name: DIETHYL 3-BROMOBENZYLPHOSPHONATE
Article Data: 15
Molecular Structure:
Molecular Structure of 128833-03-4 (DIETHYL 3-BROMOBENZYLPHOSPHONATE)
Formula: C11H16BrO3P
Molecular Weight: 307.124
Synonyms: Phosphonicacid, [(3-bromophenyl)methyl]-, diethyl ester (9CI);Diethyl(3-bromobenzyl)phosphonate;Diethyl m-bromobenzylphosphonate;
Density: 1.366 g/cm3
Boiling Point: 376.023 °C at 760 mmHg
Flash Point: 181.212 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 45.34000
LogP: 4.21520
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Specification

The CAS register number of Diethyl 3-bromobenzylphosphonate is 128833-03-4. It also can be called as Phosphonic acid,P-[(3-bromophenyl)methyl]-, diethyl ester and the systematic name about this chemical is diethyl (4-bromobenzyl)phosphonate. The molecular formula about this chemical is C11H16BrO3P and the molecular weight is 307.13.

Physical properties about Diethyl 3-bromobenzylphosphonate are: (1)ACD/LogP: 2.70; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 84; (5)ACD/BCF (pH 7.4): 84; (6)ACD/KOC (pH 5.5): 829; (7)ACD/KOC (pH 7.4): 829; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 45.34Å2; (11)Index of Refraction: 1.515; (12)Molar Refractivity: 67.755 cm3; (13)Molar Volume: 224.828 cm3; (14)Polarizability: 26.86x10-24cm3; (15)Surface Tension: 39.929 dyne/cm; (16)Enthalpy of Vaporization: 59.915 kJ/mol; (17)Boiling Point: 376.023 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)CP(=O)(OCC)OCC
(2)InChI: InChI=1/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
(3)InChIKey: IPTXXSZUISGKCJ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
(5)Std. InChIKey: IPTXXSZUISGKCJ-UHFFFAOYSA-N