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| CAS No.: | 52364-73-5 |
|---|---|
| Name: | 4'-(Octyloxy)-4-biphenylcarbonitrile |
| Article Data: | 9 |
| Molecular Structure: | |
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|
|
| Formula: | C21H25NO |
| Molecular Weight: | 307.436 |
| Synonyms: | 4-Cyano-4'-octoxy-1,1'-biphenyl;4'-(Octyloxy)-4-cyanobiphenyl;4'-Octyloxy-1,1'-biphenyl-4-carbonitrile;M 24;M 24 (liquid crystal);p-(Octyloxy)-p'-cyanobiphenyl;p-Cyano-p'-(octyloxy)biphenyl; |
| EINECS: | 257-878-5 |
| Density: | 1.03 g/cm3 |
| Melting Point: | 51-77 °C(lit.) |
| Boiling Point: | 455.2 °C at 760 mmHg |
| Flash Point: | 189.9 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 33.02000 |
| LogP: | 5.96458 |
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Specification
The Octyloxycyanobiphenyl with the cas number 52364-73-5 is also called [1,1'-Biphenyl]-4-carbonitrile,4'-(octyloxy)-. The IUPAC name is 4-(4-octoxyphenyl)benzonitrile. Its EINECS registry number is 257-878-5. The molecular formula is C21H25NO. This chemical belongs to the following product categories: (1)Biphenyl & Diphenyl ether; (2)Liquid Crystals; (3)Nematic; (4)Organic Electronics and Photonics.
The properties of the chemical are: (1)ACD/LogP: 6.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.83; (4)ACD/LogD (pH 7.4): 6.83; (5)ACD/BCF (pH 5.5): 91239.05; (6)ACD/BCF (pH 7.4): 91239.05; (7)ACD/KOC (pH 5.5): 123616.59; (8)ACD/KOC (pH 7.4): 123616.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 33.02Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 94.8 cm3; (15)Molar Volume: 296.3 cm3; (16)Polarizability: 37.58×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Enthalpy of Vaporization: 71.5 kJ/mol; (19)Vapour Pressure: 1.78×10-8 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of 1-bromo-octane and 4'-hydroxy-biphenyl-4-carbonitrile. This reaction needs reagent sodium isopropoxide and solvent propan-2-ol at heating condition. The reaction time is 1.0 hour. The yield is 65%.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc(c1ccc(OCCCCCCCC)cc1)cc2
(2)InChI: InChI=1/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3
(3)InChIKey: GPGGNNIMKOVSAG-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | > 1500mg/kg (1500mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 34(4), Pg. 23, 1990. | |
| rat | LD50 | oral | > 10gm/kg (10000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 34(4), Pg. 23, 1990. |