2-Propynenitrile,3-bromo- (9CI) supplier

Name
bromocyanoacetylene
EINECS
CAS No. 3114-46-3
Density 1.912 g/cm³
Solubility
Melting Point
Formula C₃BrN
Boiling Point 123.6 °C at 760 mmHg
Molecular Weight 129.94
Flash Point 28.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propiolonitrile, bromo-(7CI,8CI);Bromocyanoacetylene;Bromopropynenitrile;
PSA 23.79000
LogP 0.86578

2-Propynenitrile,3-bromo- (9CI) Specification

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^-24cm³; (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

Product Name

bromocyanoacetylene

2-Propynenitrile,3-bromo- (9CI) Specification

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