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524684-52-4

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Basic Information
CAS No.: 524684-52-4
Name: Prinaberel
Article Data: 5
Molecular Structure:
Molecular Structure of 524684-52-4 (Prinaberel)
Formula: C15H10FNO3
Molecular Weight: 271.248
Synonyms: PRINABEREL;2-(3-Fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol;ERB 041;2-(3-Fluoro-4-hydroxyphenyl)- 7-vinylbenzoxazol-5-ol;7-Ethenyl-2-(3-fluoro-4-hydroxyphenyl)-5-benzoxazolol;Prinaberel (ERB 041);WAY-202041
Density: 1.413g/cm3
Melting Point: 250-252 oC
Boiling Point: 379.9 °C at 760 mmHg
Flash Point: 183.6 °C
Hazard Symbols: Xn
Risk Codes: 22-36
Safety: 26
PSA: 66.49000
LogP: 3.68810
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Specification

The Prinaberel, with CAS registry number 524684-52-4, has the systematic name of (4Z)-4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2(3H)-ylidene)-2-fluorocyclohexa-2,5-dien-1-one. And its IUPAC name is the same one.

Physical properties about this chemical are: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.3; (8)ACD/KOC (pH 7.4): 26.23; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 70.29 cm3; (15)Molar Volume: 187.1 cm3; (16)Polarizability: 27.86×10-24cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Enthalpy of Vaporization: 65.26 kJ/mol; (19)Vapour Pressure: 2.59E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C3\C=C/C(=C2/Oc1c(cc(O)cc1N2)\C=C)/C=C3/F
(2)InChI: InChI=1/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,17-18H,1H2/b15-9-
(3)InChIKey: FCXYSEXZEGPLGG-DHDCSXOGBQ
(4)Std. InChI: InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,17-18H,1H2/b15-9-(5)Std. InChIKey: FCXYSEXZEGPLGG-DHDCSXOGSA-N