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Phosphoric acid, octyldiphenyl ester

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Name

Phosphoric acid, octyldiphenyl ester

EINECS 204-113-8
CAS No. 115-88-8 Density 1.105 g/cm3
PSA 54.57000 LogP 6.62960
Solubility 0.14mg/L(24 oC) Melting Point N/A
Formula C20H27O4P Boiling Point 425.5 °C at 760 mmHg
Molecular Weight 362.406 Flash Point 224.6 °C
Transport Information N/A Appearance Colorless Transparent Liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 115-88-8 (diphenyl octyl phosphate) Hazard Symbols N/A
Synonyms

Diphenyl octyl phosphate;Octyl diphenyl phosphate;Octyl phenyl phosphate;

Article Data 9

Phosphoric acid, octyldiphenyl ester Synthetic route

111-87-5

octanol

2524-64-3

chlorophosphoric acid diphenyl ester

115-88-8

diphenyl hydrogenphosphate

Conditions
ConditionsYield
With titanium tetrachloride; triethylamine In tetrahydrofuran at 20℃; for 1h;94%
With titanium(IV) tetrabutoxide; triethylamine In dichloromethane at 20℃; for 1h;92%
With pyridine
111-87-5

octanol

26386-88-9

diphenyl phosphoryl azide

115-88-8

diphenyl hydrogenphosphate

Conditions
ConditionsYield
With sodium carbonate In cyclohexane at 80℃; for 24h; Schlenk technique;83%
838-85-7

diphenyl hydrogen phosphate

111-87-5

octanol

115-88-8

diphenyl hydrogenphosphate

Conditions
ConditionsYield
With copper(l) iodide; sodium carbonate; triethylamine In tetrachloromethane at 80℃; for 12h;82%
66910-83-6

2-octyloxy-benzooxazole

838-85-7

diphenyl hydrogen phosphate

115-88-8

diphenyl hydrogenphosphate

838-85-7

diphenyl hydrogen phosphate

111-87-5

octanol

623-20-1

ethyl (E)-3-(2-furyl)prop-2-enoate

A

115-88-8

diphenyl hydrogenphosphate

B

101100-85-0

(E)-3-Furan-2-yl-acrylic acid octyl ester

C

10581-14-3

mono-octyl phenyl phosphoric acid

D

140138-20-1

diphenyl 3-(2-furyl) acrylyl phosphate

Conditions
ConditionsYield
potassium carbonate In dodecane for 3h; Product distribution; various cat.;
838-85-7

diphenyl hydrogen phosphate

111-87-5

octanol

623-20-1

ethyl (E)-3-(2-furyl)prop-2-enoate

A

115-88-8

diphenyl hydrogenphosphate

B

101100-85-0

(E)-3-Furan-2-yl-acrylic acid octyl ester

C

140138-20-1

diphenyl 3-(2-furyl) acrylyl phosphate

Conditions
ConditionsYield
potassium carbonate at 143℃; for 3h;
53121-41-8

octyl phosphorodichloridate

aqueous sodium phenolate solution

aqueous sodium phenolate solution

115-88-8

diphenyl hydrogenphosphate

111-87-5

octanol

115-88-8

diphenyl hydrogenphosphate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Et3N / CH2Cl2; petroleum ether / 30 h / Ambient temperature
View Scheme
17049-49-9

octylmagnesium bromide

2524-64-3

chlorophosphoric acid diphenyl ester

115-88-8

diphenyl hydrogenphosphate

Conditions
ConditionsYield
In diethyl ether at 20℃; for 12h;
115-88-8

diphenyl hydrogenphosphate

53913-96-5

tert-butyl 2-(bromomethyl)acrylate

143238-83-9

tert-butyl 2-methyleneundecanoate

Conditions
ConditionsYield
Yield given. Multistep reaction;

Phosphoric acid, octyldiphenyl ester Specification

The Phosphoric acid, octyldiphenyl ester, with the CAS registry number 115-88-8, is also known as Diphenyl octyl phosphate. Its EINECS number is 204-113-8. This chemical's molecular formula is C20H27O4P and molecular weight is 362.40. What's more, its systematic name is octyl diphenyl phosphate.

Physical properties of Phosphoric acid, octyldiphenyl ester are: (1)ACD/LogP: 6.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.82; (4)ACD/LogD (pH 7.4): 6.82; (5)ACD/BCF (pH 5.5): 89554.59; (6)ACD/BCF (pH 7.4): 89554.59; (7)ACD/KOC (pH 5.5): 121978.74; (8)ACD/KOC (pH 7.4): 121978.74; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 100.22 cm3; (15)Molar Volume: 327.8 cm3; (16)Polarizability: 39.73×10-24cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.105 g/cm3; (19)Flash Point: 224.6 °C; (20)Enthalpy of Vaporization: 65.39 kJ/mol; (21)Boiling Point: 425.5 °C at 760 mmHg; (22)Vapour Pressure: 4.71E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCCCCCCCC)(Oc1ccccc1)Oc2ccccc2
(2)Std. InChI: InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
(3)Std. InChIKey: YAFOVCNAQTZDQB-UHFFFAOYSA-N

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