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6141-98-6

Basic Information
CAS No.: 6141-98-6
Name: BENZO[C]CINNOLINE N-OXIDE
Article Data: 37
Molecular Structure:
Molecular Structure of 6141-98-6 (BENZO[C]CINNOLINE N-OXIDE)
Formula: C12H8N2O
Molecular Weight: 196.208
Synonyms: Benzo[c]cinnolineN-oxide;Benzocinnoline N-oxide;NSC 152131;NSC 79582;
EINECS: 228-134-7
Density: 1.28 g/cm3
Melting Point: 139-140 °C
Boiling Point: 409.3 °C at 760 mmHg
Flash Point: 201.4 °C
Appearance: yellow crystal powder
Hazard Symbols: IrritantXi,HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36
PSA: 38.35000
LogP: 2.81650
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Specification

The Benzo[c]cinnoline,5-oxide, with the CAS registry number 6141-98-6, is also known as Benzo[c]cinnoline 5-oxide. Its EINECS number is 228-134-7. This chemical's molecular formula is C12H8N2O and molecular weight is 196.20. What's more, its systematic name is Benzo[c]cinnoline 5-oxide. It is stable at room temperature and pressure, and it should be sealed and stored in a cool and dry place and be protected from light. It is yellow crystal powder.

Physical properties of Benzo[c]cinnoline,5-oxide are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.68; (6)ACD/BCF (pH 7.4): 29.68; (7)ACD/KOC (pH 5.5): 394.06; (8)ACD/KOC (pH 7.4): 394.06; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37 Å2; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 58.06 cm3; (15)Molar Volume: 153 cm3; (16)Polarizability: 23.01×10-24 cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 201.4 °C; (20)Enthalpy of Vaporization: 63.58 kJ/mol; (21)Boiling Point: 409.3 °C at 760 mmHg; (22)Vapour Pressure: 1.55E-06 mmHg at 25 °C.

Preparation: this chemical can be prepared by 2,2'-dinitro-biphenyl at the temperature of 20 °C. This reaction will need reagent bismuth with the reaction time of 1.5 hours. The yield is about 90%.

Uses of Benzo[c]cinnoline,5-oxide: it can be used to produce benzo[c]cinnoline with heating. It will need reagents bakers'yeast, NaOH and solvents ethanol, H2O with the reaction time of 24 hours. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if it is swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][n+]2nc3c(c1ccccc12)cccc3
(2)InChI: InChI=1/C12H8N2O/c15-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-14/h1-8H
(3)InChIKey: JFIBBBQSFGWTPH-UHFFFAOYAS

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo skin 500mg/kg (500mg/kg) BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

BLOOD: HEMORRHAGE
National Technical Information Service. Vol. OTS0545770,
rat LDLo oral 1750mg/kg (1750mg/kg) BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

BLOOD: HEMORRHAGE
National Technical Information Service. Vol. OTS0545770,