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690632-73-6

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Basic Information
CAS No.: 690632-73-6
Name: 1-(4-BROMOBENZYL)-1,4-DIAZEPANE
Molecular Structure:
Molecular Structure of 690632-73-6 (1-(4-BROMOBENZYL)-1,4-DIAZEPANE)
Formula: C12H17BrN2
Molecular Weight: 269.184
Synonyms: 1H-1,4-Diazepine,1-[(4-bromophenyl)methyl]hexahydro-;1-(4-Bromobenzyl)-1,4-diazepane;
Density: 1.308 g/cm3
Boiling Point: 341.3 °C at 760 mmHg
Flash Point: 160.2 °C
Hazard Symbols: CorrosiveC
Risk Codes: 22
PSA: 15.27000
LogP: 2.51110
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Specification

The 1-[(4-Bromophenyl)methyl]-1,4-diazepane, with the CAS registry number 690632-73-6, is also known as 1H-1,4-Diazepine,1-[(4-bromophenyl)methyl]hexahydro-. This chemical's molecular formula is C12H17BrN2 and formula weight is 269.18. What's more, its IUPAC name is 1-(4-bromobenzyl)-1,4-diazepane. It is corrosive.

Physical properties of 1-[(4-Bromophenyl)methyl]-1,4-diazepane are: (1)ACD/LogP: 2.46; (2)ACD/LogD (pH 5.5): -1.25; (3)ACD/LogD (pH 7.4): -0.09; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1.47; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 6.48 Å2; (11)Index of Refraction: 1.562; (12)Molar Refractivity: 66.82 cm3; (13)Molar Volume: 205.7 cm3; (14)Surface Tension: 40.8 dyne/cm; (15)Density: 1.308 g/cm3; (16)Flash Point: 160.2 °C; (17)Enthalpy of Vaporization: 58.49 kJ/mol; (18)Boiling Point: 341.3 °C at 760 mmHg; (19)Vapour Pressure: 8.14E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)CN2CCCNCC2
(2)InChI: InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
(3)InChIKey: PUTBARDRYLXING-UHFFFAOYSA-N