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2-Pentyne, 1-bromo-

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Name

2-Pentyne, 1-bromo-

EINECS 240-451-2
CAS No. 16400-32-1 Density 1.366g/cm3
PSA 0.00000 LogP 1.79470
Solubility N/A Melting Point N/A
Formula C5H7Br Boiling Point 142.5 °C at 760 mmHg
Molecular Weight 147.015 Flash Point 45.1 °C
Transport Information UN 1993 Appearance N/A
Safety 26-36 Risk Codes 10
Molecular Structure Molecular Structure of 16400-32-1 (1-BROMO-2-PENTYNE) Hazard Symbols IrritantXi
Synonyms

1-Bromo-2-pentyne;2-Pentynyl bromide;

Article Data 40

2-Pentyne, 1-bromo- Synthetic route

92666-05-2

toluene-4-sulfonic acid pent-2-ynyl ester

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
With N-benzyl-N,N,N-triethylammonium chloride; sodium bromide In dichloromethane; water for 6h; Ambient temperature;95%
6261-21-8

2-pent-2-ynyloxy-tetrahydro-pyran

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
With bromine; triphenylphosphine In dichloromethane87%
6261-22-9

pent-2-yn-1-ol

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
With pyridine; phosphorus tribromide In diethyl ether for 3h; Ambient temperature;84%
Stage #1: pent-2-yn-1-ol With pyridine; phosphorus tribromide In diethyl ether at -10 - 20℃; for 6h; Inert atmosphere; Reflux;
Stage #2: hydroquinone In diethyl ether for 4.5h; Reflux; Inert atmosphere;
84%
With pyridine; phosphorus tribromide In diethyl ether80%
22592-15-0

1-chloropent-2-yne

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
With lithium bromide In N,N-dimethyl-formamide at 60℃; for 72h; Substitution;51%
18495-20-0

1-methoxy-2-pentyne

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
With Acetyl bromide; zinc dibromide at 60 - 65℃;
53799-89-6

tetra-N-methyl-phosphorodiamidic acid pent-2-ynyl ester

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
With phosphorus tribromide In diethyl ether for 4h; Heating;
75-16-1

methylmagnesium bromide

2219-66-1

1,4-dibromobut-2-yne

16400-32-1

1-bromo-pent-2-yne

Conditions
ConditionsYield
at 0 - 5℃;
16400-32-1

1-bromo-pent-2-yne

609-02-9

methyl-malonic acid dimethylester

863297-78-3

dimethyl methyl(2-pentynyl)malonate

Conditions
ConditionsYield
Stage #1: methyl-malonic acid dimethylester With sodium hydride In tetrahydrofuran for 0.25h;
Stage #2: 1-bromo-pent-2-yne In tetrahydrofuran at 0 - 20℃;
100%
16400-32-1

1-bromo-pent-2-yne

1609496-75-4

S-(2-bromo-5-hydroxybenzyl)ethanethioate

1609496-76-5

4-bromo-3-((pent-2-yn-1-ylthio)methyl)phenol

Conditions
ConditionsYield
With potassium hydroxide In ethanol at 20℃; for 0.5h;100%
16400-32-1

1-bromo-pent-2-yne

6089-04-9

3-(tetrahydropyran-2'-yloxy)propyne

925-90-6

ethylmagnesium bromide

117606-23-2

2,5-octadiyn-1-ol tetrahydropyranyl ether

Conditions
ConditionsYield
Stage #1: 3-(tetrahydropyran-2'-yloxy)propyne; ethylmagnesium bromide In tetrahydrofuran; diethyl ether for 0.5h; Inert atmosphere; Reflux;
Stage #2: 1-bromo-pent-2-yne With copper(l) iodide In tetrahydrofuran; diethyl ether
100%

2-Pentyne, 1-bromo- Specification

The 2-Pentyne, 1-bromo-, with CAS registry number 16400-32-1, belongs to the following product categories: (1)Alkynyl; (2)Halogenated Hydrocarbons; (3)Organic Building Blocks. It has the systematic name of 1-bromopent-2-yne. And the chemical formula of this chemical is C5H7Br. What's more, its EINECS is 240-451-2.

Physical properties of 2-Pentyne, 1-bromo-: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 33.91; (6)ACD/BCF (pH 7.4): 33.91; (7)ACD/KOC (pH 5.5): 433.52; (8)ACD/KOC (pH 7.4): 433.52; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 30.95 cm3; (15)Molar Volume: 107.5 cm3; (16)Polarizability: 12.26×10-24cm3; (17)Surface Tension: 34.8 dyne/cm; (18)Density: 1.366 g/cm3; (19)Flash Point: 45.1 °C; (20)Enthalpy of Vaporization: 36.4 kJ/mol; (21)Boiling Point: 142.5 °C at 760 mmHg; (22)Vapour Pressure: 7 mmHg at 25°C.

Preparation: this chemical can be prepared by pent-2-yn-1-ol. This reaction will need reagent PBr3 and solvent diethyl ether.

2-Pentyne, 1-bromo- can be prepared by pent-2-yn-1-ol.

When you are using this chemical, please be cautious about it as the following:
The 2-Pentyne, 1-bromo- is flammable. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC#CCC
(2)InChI: InChI=1/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
(3)InChIKey: VDHGRVFJBGRHMD-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
(5)Std. InChIKey: VDHGRVFJBGRHMD-UHFFFAOYSA-N

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