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1,2-Octanedione,1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime)
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Name

1,2-Octanedione,1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime)

 EINECS N/A
CAS No. 253585-83-0 Density 1.112 g/cm3
PSA 81.03000 LogP 7.20390
Solubility N/A Melting Point N/A
Formula C27H27NO3S Boiling Point 594.723 °C at 760 mmHg
Molecular Weight 445.582 Flash Point 313.478 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 253585-83-0 (1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime)) Hazard Symbols N/A
Synonyms

2-(O-Benzoyloxime)-1-[4-(phenylthio)phenyl]-1,2-octanedione;Irgacure OXE 01;

Article Data 2

1,2-Octanedione,1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) Synthetic route

C20H23NO2S

98-88-4

benzoyl chloride

253585-83-0

(1-(4-phenylthiophenyl)-octane-1,2-dione-2-benzoic acid oxime ester)

Conditions
ConditionsYield
With triethylamine In chloroform at 0℃; for 2h; Reagent/catalyst; Solvent;78%
139-66-2

diphenyl sulfide

253585-83-0

(1-(4-phenylthiophenyl)-octane-1,2-dione-2-benzoic acid oxime ester)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: zirconium; aluminum (III) chloride / dichloromethane / 2 h / -5 - 15 °C / Inert atmosphere
2: hydrogenchloride / tetrahydrofuran / 5 h / 20 °C
3: triethylamine / chloroform / 2 h / 0 °C
View Scheme
111-64-8

n-octanoic acid chloride

253585-83-0

(1-(4-phenylthiophenyl)-octane-1,2-dione-2-benzoic acid oxime ester)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: zirconium; aluminum (III) chloride / dichloromethane / 2 h / -5 - 15 °C / Inert atmosphere
2: hydrogenchloride / tetrahydrofuran / 5 h / 20 °C
3: triethylamine / chloroform / 2 h / 0 °C
View Scheme

1,2-Octanedione,1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) Specification

The 1,2-Octanedione,1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime), with the CAS registry number 253585-83-0, is also known as 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime). It belongs to the classification code of TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. This chemical's molecular formula is C27H27NO3S and molecular weight is 445.57. What's more, its systematic name is called [1-(4-Phenylsulfanylbenzoyl)heptylideneamino] benzoate.

Physical properties about 1,2-Octanedione,1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) are: (1)ACD/LogP: 8.475; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.48; (4)ACD/LogD (pH 7.4): 8.48; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 971112.20; (8)ACD/KOC (pH 7.4): 971112.20; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 81.03 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 133.11 cm3; (15)Molar Volume: 400.744 cm3; (16)Polarizability: 52.769×10-24cm3; (17)Surface Tension: 42.745 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 313.478 °C; (20)Enthalpy of Vaporization: 88.641 kJ/mol; (21)Boiling Point: 594.723 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCCCCCC(=NOC(=O)c1ccccc1)C(=O)c2ccc(cc2)Sc3ccccc3
(2) InChI: InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
(3) InChIKey: LOCXTTRLSIDGPS-UHFFFAOYSA-N

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