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| CAS No.: | 7224-87-5 |
|---|---|
| Name: | acetonitrile - oxoniobium (2:1) trihydrochloride |
| Molecular Structure: | |
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| Formula: | C4H9Cl3N2NbO |
| Molecular Weight: | 300.3924 |
| Boiling Point: | 63.5 °C at 760 mmHg |
| Flash Point: | 5.6 °C |
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Specification
This product is an organic compound with the formula C4H9Cl3N2NbO. The product name and IUPAC name are the same which is called Acetonitrile; Oxoniobium; Trihydrochloride. Besides, the CAS registry number of this chemical is 7224-87-5. In addition, the molecular weight is 300.3924.
Physical properties Acetonitrile; Oxoniobium; Trihydrochloride are: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.61; (8)ACD/KOC (pH 7.4): 13.61; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Flash Point: 5.6 °C; (14)Enthalpy of Vaporization: 29.75 kJ/mol; (15)Boiling Point: 63.5 °C at 760 mmHg; (16)Vapour Pressure: 171 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.N#CC.N#CC.[Nb]=O.Cl.Cl
(2) InChI: InChI=1/2C2H3N.3ClH.Nb.O/c2*1-2-3;;;;;/h2*1H3;3*1H;;/r2C2H3N.3ClH.NbO/c2*1-2-3;;;;1-2/h2*1H3;3*1H
(3) InChIKey: HXDIUWYSWAIMPW-CPYPQRQEAE