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| CAS No.: | 6809-91-2 |
|---|---|
| Name: | 1-Benzocyclobutenecarbonitrile |
| Molecular Structure: | |
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| Formula: | C9H7N |
| Molecular Weight: | 129.161 |
| Synonyms: | 1-Cyano-1,2-dihydrobenzocyclobutene;1-Cyanobenzocyclobutene;1-Benzocyclobutenecarbonitrile;1-cyanobenzocyclobutene; |
| Density: | 1.12 g/cm3 |
| Boiling Point: | 259.5 °C at 760 mmHg |
| Flash Point: | 101.7 °C |
| Appearance: | COLORLESS LIQUID |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 23.79000 |
| LogP: | 1.84988 |
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Specification
The Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile, with the CAS registry number 6809-91-2, has the systematic name of bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile. It belongs to the following product categories: API intermediates; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C9H7N.
The characteristics of Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile are as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.46; (6)ACD/BCF (pH 7.4): 6.46; (7)ACD/KOC (pH 5.5): 132.28; (8)ACD/KOC (pH 7.4): 132.28; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 38.51 cm3; (15)Molar Volume: 114.4 cm3; (16)Polarizability: 15.26×10-24cm3; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 101.7 °C; (20)Enthalpy of Vaporization: 49.71 kJ/mol; (21)Boiling Point: 259.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0129 mmHg at 25°C.
Preparation of Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile: This chemical can be prepared by chloro-o-tolyl-acetonitrile. The reaction temperature is 561°C, and pressure 0.08Pa, and the yield is about 42%.
Uses of Bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile: It can react with 5-isopropylidene-cyclopenta-1,3-diene to produce 1-isopropylidene-3a,4,9,9a-tetrahydro-1H-cyclopenta[b]naphthalene-4-carbonitrile. This reaction will need reagent xylene. The reaction time is 5 hours with heating, and the yield is about 67%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CC2c1ccccc1C2
(2)InChI: InChI=1/C9H7N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5H2
(3)InChIKey: FJIDKRPZJBUHME-UHFFFAOYAO