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CAS No.: | 3114-46-3 |
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Name: | bromocyanoacetylene |
Molecular Structure: | |
Formula: | C3BrN |
Molecular Weight: | 129.94 |
Synonyms: | Propiolonitrile, bromo-(7CI,8CI);Bromocyanoacetylene;Bromopropynenitrile; |
Density: | 1.912 g/cm3 |
Boiling Point: | 123.6 °C at 760 mmHg |
Flash Point: | 28.6 °C |
PSA: | 23.79000 |
LogP: | 0.86578 |
The 2-Propynenitrile,3-bromo- (9CI), with the CAS registry number 3114-46-3, is also known as Bromocyanoacetylene. This chemical's molecular formula is C3BrN and molecular weight is 129.94. What's more, its systematic name is 3-Bromoprop-2-ynenitrile.
Physical properties of 2-Propynenitrile,3-bromo- (9CI) are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.83; (6)ACD/BCF (pH 7.4): 37.83; (7)ACD/KOC (pH 5.5): 468.82; (8)ACD/KOC (pH 7.4): 468.82; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 21.59 cm3; (15)Molar Volume: 67.9 cm3; (16)Polarizability: 8.56×10-24 cm3; (17)Surface Tension: 61.3 dyne/cm; (18)Density: 1.912 g/cm3; (19)Flash Point: 28.6 °C; (20)Enthalpy of Vaporization: 36.16 kJ/mol; (21)Boiling Point: 123.6 °C at 760 mmHg; (22)Vapour Pressure: 13.2 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(#CBr)C#N
(2)InChI: InChI=1S/C3BrN/c4-2-1-3-5
(3)InChIKey: NGGPAYDRGCXCBY-UHFFFAOYSA-N