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40401-45-4

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Basic Information
CAS No.: 40401-45-4
Name: 7-AMINO-6-CHLORO-2H-1,4-BENZOXAZIN-3(4H)-ONE
Article Data: 2
Molecular Structure:
Molecular Structure of 40401-45-4 (7-AMINO-6-CHLORO-2H-1,4-BENZOXAZIN-3(4H)-ONE)
Formula: C8H7ClN2O2
Molecular Weight: 198.609
Synonyms: 7-Amino-6-chloro-2H-benzo[b][1,4]oxazin-3(4H)-one;7-Amino-6-chloro-4H-benzo[1,4]oxazin-3-one;7-Amino-6-chloro-2H-1,4-benzoxazin-3(4H)-one;
Density: 1.481 g/cm3
Boiling Point: 428.832 °C at 760 mmHg
Flash Point: 213.15 °C
PSA: 64.35000
LogP: 1.97230
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Specification

The 2H-1,4-Benzoxazin-3(4H)-one, 7-amino-6-chloro-, with the CAS registry number 40401-45-4, is also known as 7-Amino-6-chloro-4H-benzo[1,4]oxazin-3-one. This chemical's molecular formula is C8H7ClN2O2 and molecular weight is 198.61. What's more, its systematic name is 7-Amino-6-chloro-2H-1,4-benzoxazin-3(4H)-one.

Physical properties of 2H-1,4-Benzoxazin-3(4H)-one, 7-amino-6-chloro- are: (1)ACD/LogP: 0.97; (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): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 78; (8)ACD/KOC (pH 7.4): 78; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 64.35 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 48.03 cm3; (15)Molar Volume: 134.068 cm3; (16)Polarizability: 19.041×10-24 cm3; (17)Surface Tension: 58.832 dyne/cm; (18)Density: 1.481 g/cm3; (19)Flash Point: 213.15 °C; (20)Enthalpy of Vaporization: 68.403 kJ/mol; (21)Boiling Point: 428.832 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc2NC(=O)COc2cc1N
(2)InChI: InChI=1S/C8H7ClN2O2/c9-4-1-6-7(2-5(4)10)13-3-8(12)11-6/h1-2H,3,10H2,(H,11,12)
(3)InChIKey: RXHIJDUZDJCOAG-UHFFFAOYSA-N