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| CAS No.: | 5949-24-6 |
|---|---|
| Name: | CINNOLINE HYDROCHLORIDE 98 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7ClN2 |
| Molecular Weight: | 166.61 |
| Synonyms: | Cinnoline hydrochloride 98; |
| Melting Point: | 156-158 °C |
| Boiling Point: | 197 °C at 760 mmHg |
| Flash Point: | 72.9 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 25.78000 |
| LogP: | 2.43180 |
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Specification
The IUPAC name of Cinnoline hydrochloride is Cinnoline hydrochloride. With the CAS registry number 5949-24-6, it is also named as Cinnoline hydrochloride 98. The product's categories are c, stains and dyes, stains & dyes and a to. In addition, its molecular formula is C8H7ClN2 and its molecular weight is 166.61. Besides, this chemical should be stored in closed, cool and dry place.
The other characteristics of Cinnoline hydrochloride can be summarized as: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 2.99; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 76.13; (8)ACD/KOC (pH 7.4): 76.37; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Flash Point: 72.9 °C; (14)Melting point:156-158 °C; (15)Enthalpy of Vaporization: 44.2 kJ/mol; (16)Boiling Point: 197 °C at 760 mmHg; (17)Vapour Pressure: 0.327 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: Cinnoline hydrochloride is harmful by inhalation, in contact with skin and if swallowed. Please wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.c1cnnc2ccccc12
(2)InChI:InChI=1/C8H6N2.ClH/c1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;1H
(3)InChIKey:JQBSTRWZKVHRHE-UHFFFAOYAE
(4)Std. InChI:InChI=1S/C8H6N2.ClH/c1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;1H
(5)Std. InChIKey:JQBSTRWZKVHRHE-UHFFFAOYSA-N