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CAS No.: | 57245-31-5 |
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Name: | 8-CHLORO-2H-1,4-BENZOXAZIN-3(4H)-ONE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H6ClNO2 |
Molecular Weight: | 183.59 |
Synonyms: | 8-Chloro-2H-1,4-benzoxazin-3(4H)-one;8-Chloro-2H,4H-benzo[b]1,4-oxazaperhydroin-3-one; |
Density: | 1.393 g/cm3 |
Boiling Point: | 362.652 °C at 760 mmHg |
Flash Point: | 173.126 °C |
PSA: | 38.33000 |
LogP: | 1.80890 |
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The 2H-1,4-benzoxazin-3(4H)-one, 8-chloro-, with the CAS registry number 57245-31-5, is also known as 8-Chloro-2H,4H-benzo[b]1,4-oxazaperhydroin-3-one. This chemical's molecular formula is C8H6ClNO2 and molecular weight is 183.59. What's more, its systematic name is 8-Chloro-2H-1,4-benzoxazin-3(4H)-one.
Physical properties of 2H-1,4-benzoxazin-3(4H)-one, 8-chloro- are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 146; (8)ACD/KOC (pH 7.4): 146; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 43.794 cm3; (15)Molar Volume: 131.787 cm3; (16)Polarizability: 17.361×10-24 cm3; (17)Surface Tension: 46.075 dyne/cm; (18)Density: 1.393 g/cm3; (19)Flash Point: 173.126 °C; (20)Enthalpy of Vaporization: 60.862 kJ/mol; (21)Boiling Point: 362.652 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cccc1c2OCC(=O)N1
(2)InChI: InChI=1S/C8H6ClNO2/c9-5-2-1-3-6-8(5)12-4-7(11)10-6/h1-3H,4H2,(H,10,11)
(3)InChIKey: MRMNWSPHQCJZBC-UHFFFAOYSA-N