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1086-02-8

Basic Information
CAS No.: 1086-02-8
Name: 3,5-Pyridinedicarbonitrile,2,6-dichloro-4-phenyl-
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 1086-02-8 (3,5-Pyridinedicarbonitrile,2,6-dichloro-4-phenyl-)
Formula: C13H5Cl2N3
Molecular Weight: 274.109
Synonyms: 2,6-Dichloro-3,5-dicyano-4-phenylpyridine;2,6-Dichloro-4-phenylpyridine-3,5-dicarbonitrile;IT 3296;Pyridinitril;Pyridinitrile;
EINECS: 214-119-2
Density: 1.48 g/cm3
Melting Point: 203-204 °C
Boiling Point: 447.3 °C at 760 mmHg
Flash Point: 224.3 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 60.47000
LogP: 3.79876
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Specification

The 3,5-Pyridinedicarbonitrile,2,6-dichloro-4-phenyl- is an organic compound with the formula C13H5Cl2N3. The IUPAC name of this chemical is 2,6-Dichloro-4-phenylpyridine-3,5-dicarbonitrile. With the CAS registry number 1086-02-8, it is also named as 2,6-Dichloro-4-phenyl-3,5-pyridinedicarbonitrile. Besides, it should be stored in a cool, dry and well-ventilatedplace.

The physical properties of 3,5-Pyridinedicarbonitrile,2,6-dichloro-4-phenyl- are: (1)ACD/LogP: 2.54; (2)ACD/LogD (pH 5.5): 2.54; (3)ACD/LogD (pH 7.4): 2.54; (4)ACD/BCF (pH 5.5): 49.97; (5)ACD/BCF (pH 7.4): 49.97; (6)ACD/KOC (pH 5.5): 572.19; (7)ACD/KOC (pH 7.4): 572.19; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 60.47 Å2; (11)Index of Refraction: 1.657; (12)Molar Refractivity: 68.04 cm3; (13)Molar Volume: 184.8 cm3; (14)Polarizability: 26.97×10-24 cm3; (15)Surface Tension: 74.1 dyne/cm; (16)Density: 1.48 g/cm3; (17)Flash Point: 224.3 °C; (18)Enthalpy of Vaporization: 70.56 kJ/mol; (19)Boiling Point: 447.3 °C at 760 mmHg; (20)Vapour Pressure: 3.4E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(c(C#N)c(Cl)nc1Cl)c2ccccc2
(2)InChI: InChI=1/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H
(3)InChIKey: OVZITGHGWBXFEA-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H
(5)Std. InChIKey: OVZITGHGWBXFEA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 6400mg/kg (6400mg/kg)   "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A359, Pg. 1983,
mammal (species unspecified) LD50 unreported 5gm/kg (5000mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 405, 1971.
rat LD50 oral > 5gm/kg (5000mg/kg)   World Review of Pest Control. Vol. 9, Pg. 119, 1970.