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13260-76-9

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Basic Information
CAS No.: 13260-76-9
Name: 4-Phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one
Article Data: 9
Molecular Structure:
Molecular Structure of 13260-76-9 (4-Phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one)
Formula: C14H11NO2
Molecular Weight: 225.247
Synonyms: 1,4-Dihydro-4-phenyl-2H-3,1-benzoxazin-2-one;7-Phenyl-8-oxa-10-azabicyclo[4.4.0]deca-1,3,5-trien-9-one;2H-3,1-Benzoxazin-2-one, 1,4-dihydro-4-phenyl-;
Density: 1.223 g/cm3
Boiling Point: 301.3 °C at 760 mmHg
Flash Point: 136 °C
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Specification

The 4-Phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one, with the CAS registry number 13260-76-9, is also known as 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-4-phenyl-. Its molecular formula is C14H11NO2 and its classification code is Drug / Therapeutic Agent. Additionally, its IUPAC name is 4-phenyl-1,4-dihydro-3,1-benzoxazin-2-one.

Other characteristics of the 4-Phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one can be summarised as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 103.42; (6)ACD/BCF (pH 7.4): 103.42; (7)ACD/KOC (pH 5.5): 963.05; (8)ACD/KOC (pH 7.4): 963.07; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 63.34 cm3; (15)Molar Volume: 184 cm3; (16)Polarizability: 25.11×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.223 g/cm3; (19)Flash Point: 136 °C; (20)Enthalpy of Vaporization: 54.14 kJ/mol; (21)Boiling Point: 301.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00107 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1OC(c2ccccc2N1)c3ccccc3
2.InChI: InChI=1/C14H11NO2/c16-14-15-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-9,13H,(H,15,16)
3.InChIKey: FBEMUXLHFRBHHA-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 800mg/kg (800mg/kg)   Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1757, 1971.