Phosphonicacid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester supplier

Name
3,5-DI-TERT-BUTYL-4-HYDROXYBENZYLPHOSPHONIC ACID MONOETHYL ESTER
EINECS 266-207-5
CAS No. 66165-37-5
Density 1.099 g/cm³
Solubility
Melting Point 128 °C
Formula C₁₇H₂₉O₄P
Boiling Point 408.3 °C at 760 mmHg
Molecular Weight 328.38
Flash Point 200.7 °C
Transport Information
Appearance White crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phosphonicacid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester(9CI);(3,5-Di-tert-butyl-4-hydroxybenzyl)phosphonic acid monoethyl ester;Ethyl hydrogen ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)phosphonate;
PSA 76.57000
LogP 4.70910

Phosphonicacid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester Specification

The IUPAC name of Phosphonicacid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester is (3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid. With the CAS registry number 66165-37-5, it is also named as Ethyl hydrogen ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)phosphonate. The product is white crystalline powder, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C₁₇H₂₉O₄P and its molecular weight is 328.38.

The other characteristics of Phosphonicacid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester can be summarized as: (1)EINECS: 266-207-5; (2)ACD/LogP: 3.51; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.32; (5)ACD/LogD (pH 7.4): 0.02; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1.26; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 7; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 89.24 cm³; (15)Molar Volume: 298.5 cm³; (16)Surface Tension: 38.3 dyne/cm; (17)Density: 1.099 g/cm³; (18)Flash Point: 200.7 °C; (19)Enthalpy of Vaporization: 69.62 kJ/mol; (20)Boiling Point: 408.3 °C at 760 mmHg; (21)Vapour Pressure: 2.13E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=P(OCC)(O)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)
(3)InChIKey: WBSRIXCTCFFHEF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)
(5)Std. InChIKey: WBSRIXCTCFFHEF-UHFFFAOYSA-N

Product Name

3,5-DI-TERT-BUTYL-4-HYDROXYBENZYLPHOSPHONIC ACID MONOETHYL ESTER

Phosphonicacid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, monoethyl ester Specification

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