Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4'-(Hexyloxy)-4-biphenylcarbonitrile |
EINECS | 255-358-2 |
CAS No. | 41424-11-7 | Density | 1.05 g/cm3 |
PSA | 33.02000 | LogP | 5.18438 |
Solubility | Slightly soluble in water. | Melting Point |
56-58 °C |
Formula | C19H21NO | Boiling Point | 430.5 °C at 760 mmHg |
Molecular Weight | 279.382 | Flash Point | 180.2 °C |
Transport Information | N/A | Appearance | liquid crystal |
Safety | 26-36 | Risk Codes | 20/21/22-36/37/38 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
CHB;Liquid crystal 549;4-(Hexyloxy)(1,1-biphenyl)-4-carbonitrile;4-(Hexyloxy)-(1,1-biphenyl)-4-carbonitrile;4-Hexyloxycyanodiphenyl;(1,1-Biphenyl)-4-carbonitrile, 4-(hexyloxy)-;[1,1'-Biphenyl]-4-carbonitrile,4'-(hexyloxy)-;4-(4-Hexyloxyphenyl)benzonitrile;6OCB;4-Cyano-4-hexoxybiphenyl;4-(4-hexoxyphenyl)benzonitrile;4-Hexyloxy-4'-cyanobiphenyl; |
Article Data | 3 |
The IUPAC name of 4'-(Hexyloxy)-4-biphenylcarbonitrile is 4-(4-hexoxyphenyl)benzonitrile. With the CAS registry number 41424-11-7, it is also named as (1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-. The product's categories are Liquid Crystals; Nematic; Organic Electronics and Photonics. Besides, it is liquid crystal. In addition, its molecular formula is C19H21NO and molecular weight is 279.38.
The other characteristics of this product can be summarized as: (1)EINECS: 255-358-2; (2)ACD/LogP: 5.77; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 5.77; (5)ACD/LogD (pH 7.4): 5.77; (6)ACD/BCF (pH 5.5): 14207.85; (7)ACD/BCF (pH 7.4): 14207.85; (8)ACD/KOC (pH 5.5): 32656.34; (9)ACD/KOC (pH 7.4): 32656.34; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 7; (13)Polar Surface Area: 33.02 Å2; (14)Index of Refraction: 1.561; (15)Molar Refractivity: 85.54 cm3; (16)Molar Volume: 263.8 cm3; (17)Polarizability: 33.91×10-24cm3; (18)Surface Tension: 45.1 dyne/cm; (19)Density: 1.05 g/cm3; (20)Flash Point: 180.2 °C; (21)Melting point 56-58 °C; (22)Enthalpy of Vaporization: 68.59 kJ/mol; (23)Boiling Point: 430.5 °C at 760 mmHg; (24)Vapour Pressure: 1.29E-07 mmHg at 25 °C.
Uses of 4'-(Hexyloxy)-4-biphenylcarbonitrile: this chemical is intermediate of liquid crystals. Furthermore, it can react with 1-Bromo-hexane to get 4'-Hexyloxy-biphenyl-4-carbonitrile.
This reaction needs Sodium isopropoxide and Propan-2-ol by heating for 1 hour. The yield is 72 %.
When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc2ccc(c1ccc(OCCCCCC)cc1)cc2
(2)InChI: InChI=1/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
(3)InChIKey: YUYXUPYNSOFWFV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3
(5)Std. InChIKey: YUYXUPYNSOFWFV-UHFFFAOYSA-N
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. |