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14735-70-7

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Basic Information
CAS No.: 14735-70-7
Name: 3-AZA-TRICYCLO[4.2.1.0(2,5)]NON-7-EN-4-ONE
Article Data: 8
Molecular Structure:
Molecular Structure of 14735-70-7 (3-AZA-TRICYCLO[4.2.1.0(2,5)]NON-7-EN-4-ONE)
Formula: C8H9NO
Molecular Weight: 135.166
Synonyms: 3-Azatricyclo[4.2.1.02,5]non-7-en-4-one, (1S,2S,5R,6R)-;(1S,2S,5R,6R)-3-Azatricyclo[4.2.1.02,5]non-7-en-4-one;3-Aza-tricyclo[4.2.1.0*2,5*]non-7-en-4-one;4-Oxo-3-aza-tricyclo[4.2.1.0(2.5)]non-7-ene;
Density: 1.257 g/cm3
Melting Point: 117-122 °C
Boiling Point: 332.225 °C at 760 mmHg
Flash Point: 189.967 °C
Safety: 24/25
PSA: 29.10000
LogP: 0.63570
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Specification

The 3-Azatricyclo[4.2.1.02,5]non-7-en-4-one, with the CAS registry number 14735-70-7, is also known as 4-Oxo-3-aza-tricyclo[4.2.1.0(2.5)]non-7-ene. This chemical's molecular formula is C8H9NO and molecular weight is 135.16. What's more, its systematic name is (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one. When using it, you should avoid contact with skin and eyes. 

Physical properties of 3-Azatricyclo[4.2.1.02,5]non-7-en-4-one are: (1)ACD/LogP: 0.89; (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): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 36.081 cm3; (15)Molar Volume: 107.534 cm3; (16)Polarizability: 14.304×10-24cm3; (17)Surface Tension: 42.607 dyne/cm; (18)Density: 1.257 g/cm3; (19)Flash Point: 189.967 °C; (20)Enthalpy of Vaporization: 57.497 kJ/mol; (21)Boiling Point: 332.225 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N[C@@H]3[C@H]1[C@H]2\C=C/[C@@H]3C2
(2)InChI: InChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4-,5+,6+,7-/m0/s1
(3)InChIKey: WBZQHVKGKQXWMW-WNJXEPBRSA-N