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Home> Hot Product Listed 4   > 4'-(Octyloxy)-4-biphenylcarbonitrile
41910-57-0 structure

4'-(Octyloxy)-4-biphenylcarbonitrile

Iupac Name:2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CAS No.:41910-57-0
Molecular Weight:209.673
Molecular Formula:AR (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
InChkey
XJOLYGFCZOFURL-UHFFFAOYSA-N
Canonical Smiles
C1CN(CC2=CC=CC=C21)C(=O)CCl
Properties
Flash Point
223.3°C
Safety and Handling
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: 33.02?2; (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.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:209.673g/mol
  • Molecular Formula:AR
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:209.061
  • Monoisotopic Mass:209.061
  • Complexity:219
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.3A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgIAAAAADAPBmEQwAIMAAACI AiFSEACCAAAgAAAIiAAIBIhIICKAkRHEIAhghgCIiAcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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