3-CHLORO-3-METHYL-1-BUTYNE

The 1-Butyne,3-chloro-3-methyl-, with the CAS registry number 1111-97-3, is also known as 2-Methyl-2-chloro-3-butyne. It belongs to the product categories of Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks. Its EINECS number is 214-188-9. This chemical's molecular formula is C₅H₇Cl and molecular weight is 102.56. What's more, its IUPAC name is 3-chloro-3-methylbut-1-yne. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxides, acids, heat and heavy metal powder.

Physical properties of 1-Butyne,3-chloro-3-methyl- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/BCF (pH 5.5): 11.18; (5)ACD/KOC (pH 5.5): 195.89; (6)Index of Refraction: 1.437; (7)Molar Refractivity: 27.85 cm³; (8)Molar Volume: 106.2 cm³; (9)Surface Tension: 27.6 dyne/cm; (10)Density: 0.965 g/cm³; (11)Flash Point: 4.4 °C; (12)Enthalpy of Vaporization: 30.57 kJ/mol; (13)Boiling Point: 78 °C at 760 mmHg; (14)Vapour Pressure: 104 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methyl-but-3-yn-2-ol by cooling. This reaction will need reagent calcium chloride, hydroquinone and solvent aq. HCl with the reaction time of 1 hour. The yield is about 53%.

Uses of 1-Butyne,3-chloro-3-methyl-: it can be used to produce 3-methyl-3-(4-nitrophenoxy)but-1-yne at the temperature of 65 °C. It will need reagent K₂CO₃, CuI, KI and solvent dimethylformamide. The yield is about 89%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so you should keep it away from sources of ignition - No smoking. It is harmful by inhalation, in contact with skin and if 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)Canonical SMILES: CC(C)(C#C)Cl
(2)InChI: InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3
(3)InChIKey: QSILYWCNPOLKPN-UHFFFAOYSA-N