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5023-12-1

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Basic Information
CAS No.: 5023-12-1
Name: 6-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
Article Data: 23
Molecular Structure:
Molecular Structure of 5023-12-1 (6-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE)
Formula: C9H9NO3
Molecular Weight: 179.175
Synonyms: 6-(Methyloxy)-2H-1,4-benzoxazin-3(4H)-one;6-Methoxy-2H-1,4-benzoxazin-3(4H)-one;6-Methoxy-4H-benzo[1,4]oxazin-3-one;
Density: 1.245 g/cm3
Melting Point: 162-164℃
Boiling Point: 355.5 °C at 760 mmHg
Flash Point: 168.8 °C
PSA: 47.56000
LogP: 1.16410
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Specification

The CAS register number of 2H-1,4-Benzoxazin-3(4H)-one,6-methoxy- is 5023-12-1. It also can be called as 6-Methoxy-4H-benzo[1,4]oxazin-3-one and the IUPAC name about this chemical is 6-methoxy-4H-1,4-benzoxazin-3-one. The molecular formula about this chemical is C9H9NO3 and the molecular weight is 179.17. It belongs to the following product category which includes pharmacetical.

Physical properties about 2H-1,4-Benzoxazin-3(4H)-one,6-methoxy- are: (1)ACD/LogP: 0.70; (2)ACD/LogD (pH 5.5): 0.7; (3)ACD/LogD (pH 7.4): 0.7; (4)ACD/BCF (pH 5.5): 2.01; (5)ACD/BCF (pH 7.4): 2.01; (6)ACD/KOC (pH 5.5): 57.41; (7)ACD/KOC (pH 7.4): 57.41; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 47.56 Å2; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 45.57 cm3; (14)Molar Volume: 143.8 cm3; (15)Polarizability: 18.06x10-24cm3; (16)Surface Tension: 41.3 dyne/cm; (17)Density: 1.245 g/cm3; (18)Flash Point: 168.8 °C; (19)Enthalpy of Vaporization: 60.06 kJ/mol; (20)Boiling Point: 355.5 °C at 760 mmHg; (21)Vapour Pressure: 3.12E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc2OCC(=O)Nc2c1
(2)InChI: InChI=1/C9H9NO3/c1-12-6-2-3-8-7(4-6)10-9(11)5-13-8/h2-4H,5H2,1H3,(H,10,11)
(3)InChIKey: YWGRZAGXNFIQBO-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H9NO3/c1-12-6-2-3-8-7(4-6)10-9(11)5-13-8/h2-4H,5H2,1H3,(H,10,11)
(5)Std. InChIKey: YWGRZAGXNFIQBO-UHFFFAOYSA-N