5H-1,4-Benzodiazepin-5-one,1,2,3,4-tetrahydro-9-nitro- supplier

Name
9-NITRO-1,2,3,4-TETRAHYDRO-5H-1,4-BENZODIAZEPIN-5-ONE
EINECS
CAS No. 328546-65-2
Article Data6
CAS DataBase
Density 1.341 g/cm³
Solubility
Melting Point
Formula C₉H₉N₃O₃
Boiling Point 516.9 °C at 760 mmHg
Molecular Weight 207.19
Flash Point 266.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 9-Nitro-1,2,3,4-tetrahydrobenzo[e][1,4]diazepin-5-one;9-Nitro-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one;9-Nitro-3,4-dihydro-1H-benzo[e][1,4]diazepin-5(2H)-one;
PSA 86.95000
LogP 1.74010

5H-1,4-Benzodiazepin-5-one,1,2,3,4-tetrahydro-9-nitro- Specification

The 5H-1,4-Benzodiazepin-5-one,1,2,3,4-tetrahydro-9-nitro-, with the CAS registry number 328546-65-2, is also known as 9-Nitro-3,4-dihydro-1H-benzo[e][1,4]diazepin-5(2H)-one. This chemical's molecular formula is C₉H₉N₃O₃ and molecular weight is 207.19. What's more, its systematic name is 9-nitro-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one.

Physical properties of 5H-1,4-Benzodiazepin-5-one,1,2,3,4-tetrahydro-9-nitro- are: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.28; (6)ACD/BCF (pH 7.4): 1.28; (7)ACD/KOC (pH 5.5): 41.46; (8)ACD/KOC (pH 7.4): 41.46; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.37 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 51.79 cm³; (15)Molar Volume: 154.4 cm³; (16)Polarizability: 20.53×10^-24cm³; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.341 g/cm³; (19)Flash Point: 266.4 °C; (20)Enthalpy of Vaporization: 78.9 kJ/mol; (21)Boiling Point: 516.9 °C at 760 mmHg; (22)Vapour Pressure: 8.65E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2c1NCCNC2=O
(2)InChI: InChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
(3)InChIKey: ZSLHWCFNYIEQJJ-UHFFFAOYSA-N

Product Name

9-NITRO-1,2,3,4-TETRAHYDRO-5H-1,4-BENZODIAZEPIN-5-ONE

5H-1,4-Benzodiazepin-5-one,1,2,3,4-tetrahydro-9-nitro- Specification

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