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230-17-1

Basic Information
CAS No.: 230-17-1
Name: Benzo[c]cinnoline
Article Data: 89
Molecular Structure:
Molecular Structure of 230-17-1 (Benzo[c]cinnoline)
Formula: C12H8N2
Molecular Weight: 180.209
Synonyms: 2,2'-Azobiphenyl;3,4-Benzocinnoline;5,6-Diazaphenanthrene;5,6-Phenanthroline;9,10-Diazaphenanthrene;Diphenylenazone;NSC 86935;Phenazone(three-ring system);
EINECS: 205-936-5
Density: 1.25 g/cm3
Melting Point: 156-159 °C
Boiling Point: 361.2 °C at 760 mmHg
Flash Point: 170.2 °C
Solubility: easily soluble in methanol and chloroform, soluble in ethanol, ether and benzene, slightly soluble in water and petroleum ether
Appearance: yellow-green crystalline powder
Hazard Symbols: HarmfulXn; IrritantXi
Risk Codes: 36/37/38-20/21/22
Safety: 24/25-36-26
PSA: 25.78000
LogP: 2.78300
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Specification

This product is an organic compound with the formula C12H8N2. The IUPAC name of this chemical is benzo[c]cinnoline. With the CAS registry number 230-17-1, it is also named as 2,2'-Azobiphenyl. It is yellow-green crystalline powder which is easily soluble in methanol and chloroform, soluble in ethanol, ether and benzene, slightly soluble in water and petroleum ether. The deoxidation of 2,2 '- dinitro biphenyl by means of lithium aluminium hydride can get the Benzo[c]cinnoline. In addition, it is used as intermediate in organic synthesis.

The other characteristics of Benzo[c]cinnoline can be summarized as: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.48; (6)ACD/BCF (pH 7.4): 67.55; (7)ACD/KOC (pH 5.5): 709.26; (8)ACD/KOC (pH 7.4): 709.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 58.12 cm3; (15)Molar Volume: 144.1 cm3; (16)Surface Tension: 61.2 dyne/cm; (17)Enthalpy of Vaporization: 58.31 kJ/mol; (18)Vapour Pressure: 4.38E-05 mmHg at 25°C; (19)Exact Mass: 180.068748; (20)MonoIsotopic Mass: 180.068748; (21)Topological Polar Surface Area: 25.8; (22)Heavy Atom Count: 14; (23)Complexity: 183.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. 

People can use the following data to convert to the molecule structure. 
1. SMILES:n1nc3c(c2ccccc12)cccc3
2. InChI:InChI=1/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H
3. InChIKey:SWJXWSAKHXBQSY-UHFFFAOYAY