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444588-17-4

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Basic Information
CAS No.: 444588-17-4
Name: 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[b]azepine
Article Data: 3
Molecular Structure:
Molecular Structure of 444588-17-4 (7-Nitro-2,3,4,5-tetrahydro-1H-benzo[b]azepine)
Formula: C10H12N2O2
Molecular Weight: 192.217
Synonyms: 2,3,4,5-Tetrahydro-7-nitro-1H-benzo[b]azepine;
Density: 1.187 g/cm3
Boiling Point: 353.992 °C at 760 mmHg
Flash Point: 167.889 °C
PSA: 57.85000
LogP: 3.00420
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Specification

The 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[b]azepine, with the CAS registry number 444588-17-4, is also known as 2,3,4,5-Tetrahydro-7-nitro-1H-benzo[b]azepine. This chemical's molecular formula is C10H12N2O2 and molecular weight is 192.09. What's more, both its IUPAC name and systematic name are the same which is called 7-Nitro-2,3,4,5-tetrahydro-1H-1-benzazepine.

Physical properties about 7-Nitro-2,3,4,5-tetrahydro-1H-benzo[b]azepine are: (1)ACD/LogP: 2.9; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.90; (4)ACD/LogD (pH 7.4): 2.90; (5)ACD/BCF (pH 5.5): 94.13; (6)ACD/BCF (pH 7.4): 94.13; (7)ACD/KOC (pH 5.5): 900.32; (8)ACD/KOC (pH 7.4): 900.36; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.85 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 52.932 cm3; (15)Molar Volume: 161.876 cm3; (16)Surface Tension: 46.11 dyne/cm; (17)Density: 1.187 g/cm3; (18)Flash Point: 167.889 °C; (19)Enthalpy of Vaporization: 59.898 kJ/mol; (20)Boiling Point: 353.992 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc2NCCCCc2c1
(2) InChI: InChI=1S/C10H12N2O2/c13-12(14)9-4-5-10-8(7-9)3-1-2-6-11-10/h4-5,7,11H,1-3,6H2
(3) InChIKey: HWOWTNBPVSVMNF-UHFFFAOYSA-N