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CAS No.: | 39161-58-5 |
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Name: | 1,2,3,4,5,6-HEXAHYDRO-BENZO[B][1,4]DIAZOCINE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C10H14N2 |
Molecular Weight: | 162.235 |
Synonyms: | 1,2,3,4,5,6-Hexahydro-benzo[b][1,4]diazocine; |
Density: | 0.99 g/cm3 |
Boiling Point: | 311.4 °C at 760 mmHg |
Flash Point: | 191.7 °C |
PSA: | 24.06000 |
LogP: | 2.58020 |
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The CAS register number of 1,6-Benzodiazocine,1,2,3,4,5,6-hexahydro- is 39161-58-5. It also can be called as 1,2,3,4,5,6-Hexahydro-benzo[b][1,4]diazocine and the systematic name about this chemical is 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine. The molecular formula about this chemical is C10H14N2 and the molecular weight is 162.23.
Physical properties about 1,6-Benzodiazocine,1,2,3,4,5,6-hexahydro- are: (1)ACD/LogP: 2.16; (2)ACD/LogD (pH 5.5): -0.28; (3)ACD/LogD (pH 7.4): 0.77; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.06; (6)ACD/KOC (pH 5.5): 1.3; (7)ACD/KOC (pH 7.4): 14.64; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)Polar Surface Area: 6.48 Å2; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 49.73 cm3; (13)Molar Volume: 163.8 cm3; (14)Polarizability: 19.71x10-24cm3; (15)Surface Tension: 35.2 dyne/cm; (16)Density: 0.99 g/cm3; (17)Flash Point: 191.7 °C; (18)Enthalpy of Vaporization: 55.23 kJ/mol; (19)Boiling Point: 311.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000564 mmHg at 25 °C.
Uses of 1,6-Benzodiazocine,1,2,3,4,5,6-hexahydro-: it can be used to produce 1-(3,4,5,6-tetrahydro-2H-benzo[b][1,4]diazocin-1-yl)-ethanone with acetic acid anhydride. This reaction will need solvent of ethanol. The reaction time is 30 minutes and reaction temperature is below 30 °C. The yield is about 64%.
You can still convert the following datas into molecular structure:
(1)SMILES: c2c1c(NCCCCN1)ccc2
(2)InChI: InChI=1/C10H14N2/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-2,5-6,11-12H,3-4,7-8H2
(3)InChIKey: RFRZYBRMESKXKP-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C10H14N2/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-2,5-6,11-12H,3-4,7-8H2
(5)Std. InChIKey: RFRZYBRMESKXKP-UHFFFAOYSA-N