CAS No.171290-52-1,1-ETHYNYL-3 5-DIMETHOXYBENZENE 98 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	171290-52-1
Name:	1-ETHYNYL-3 5-DIMETHOXYBENZENE 98
Article Data:	20

Formula:	C₁₀H₁₀O₂
Molecular Weight:	162.188
Synonyms:	(3,5-Dimethoxyphenyl)acetylene;(3,5-Dimethoxyphenyl)ethyne;
Density:	1.064 g/cm³
Melting Point:	44-48 °C(lit.)
Boiling Point:	264.066 °C at 760 mmHg
Flash Point:	107.34 °C
Hazard Symbols:	Xn
Risk Codes:	36-42/43
Safety:	22-26-36/37-45
PSA:	18.46000
LogP:	1.68510

Synthetic route

: 400608-30-2
1-(3,5-dimethoxyphenyl)-2-(trimethylsilyl)acetylene

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.0833333h;	100%
With potassium carbonate In methanol at 20℃; for 2h;	96%
With potassium carbonate In methanol at 20℃; for 2h;	96%

: 205746-51-6
1-(2,2-dibromoethen-1-yl)-3,5-dimethoxybenzene

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
With n-butyllithium for 10h;	94%
With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1.5h;	86%
With n-butyllithium In tetrahydrofuran; hexane at -50℃; Schlenk technique; Inert atmosphere;	81%

: 171290-51-0
2-methyl-4-(3,5-dimethoxyphenyl)-3-butyn-2-ol

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
With potassium hydroxide In toluene at 65℃; for 24h;	85%
With potassium hydroxide at 100 - 135℃; Yield given;
With potassium hydroxide In toluene for 24h; Reflux; Inert atmosphere;

: 7311-34-4
3,5-dimethoxybenzaldehdye

: 90965-06-3
dimethyl 1-(1-diazo-2-oxopropyl)phosphonate

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
With potassium carbonate In methanol at 20℃; for 12h; Inert atmosphere;	57%

: 39151-19-4
1-(3,5-dimethoxyphenyl)ethan-1-one

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
With diethyl chlorophosphate; lithium diisopropyl amide Yield given. Multistep reaction;

: 25245-27-6
1-iodo-3,5-dimethoxybenzene

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 85 percent / Pd(PPh3)2Cl2; CuI; PPh3 / triethylamine / 48 h / 50 °C 2: 100 percent / TBAF / tetrahydrofuran / 0.08 h View Scheme
Multi-step reaction with 2 steps 1: Et3N, pyridine, Ph3P, CuI / (Ph3P)2PdCl2 / 14 h / 25 °C 2: KOH / 100 - 135 °C View Scheme
Multi-step reaction with 2 steps 1: copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / 20 °C / Inert atmosphere 2: potassium fluoride; methanol / 2 h / 20 °C View Scheme

: 10272-07-8
3,5-Dimethoxyaniline

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: aq. HCl; NaNO2 / 0 °C 1.2: 50 percent / aq. KI / 20 °C 2.1: 85 percent / Pd(PPh3)2Cl2; CuI; PPh3 / triethylamine / 48 h / 50 °C 3.1: 100 percent / TBAF / tetrahydrofuran / 0.08 h View Scheme
Multi-step reaction with 4 steps 1: hydrogenchloride; sodium nitrite / water / -10 - 5 °C / Cooling with acetone-dry ice 2: potassium iodide / water / 20 °C 3: copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / 20 °C / Inert atmosphere 4: potassium fluoride; methanol / 2 h / 20 °C View Scheme

: 1132-21-4
3,5-dimethoxybenzoic acid

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2.) trimethylchlorosilane, 3.) 0.5 N HCl 2: 1.) LDA, 2.) diethyl chlorophosphate, 3.) LDA View Scheme

: 558-13-4
carbon tetrabromide

: 7311-34-4
3,5-dimethoxybenzaldehdye

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
Stage #1: carbon tetrabromide; 3,5-dimethoxybenzaldehdye With triphenylphosphine In dichloromethane at 0 - 20℃; for 0.5h; Ramirez-Corey-Fuchs reaction; Stage #2: With lithium diisopropyl amide In tetrahydrofuran; n-heptane; ethylbenzene at -78℃; for 2h; Ramirez-Corey-Fuchs reaction; Stage #3: With ammonium chloride In tetrahydrofuran; n-heptane; ethylbenzene Ramirez-Corey-Fuchs reaction;	72 mg

: 7311-34-4
3,5-dimethoxybenzaldehdye

: 171290-52-1
1-Ethynyl-3,5-dimethoxy-benzene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triphenylphosphine / dichloromethane / 0.5 h / 0 - 20 °C 2: lithium diisopropyl amide / tetrahydrofuran; n-heptane; ethylbenzene / 2 h / -78 °C View Scheme
Multi-step reaction with 2 steps 1.1: triphenylphosphine / dichloromethane / 0.5 h / 0 °C / Inert atmosphere; Schlenk technique 1.2: Inert atmosphere; Schlenk technique 2.1: n-butyllithium / tetrahydrofuran; hexane / -50 °C / Schlenk technique; Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: triphenylphosphine / dichloromethane / 1.25 h / 0 °C / Inert atmosphere; Schlenk technique 2: caesium carbonate / dimethyl sulfoxide / 115 °C / Sealed tube; Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: triphenylphosphine / dichloromethane / 2 h / 0 °C / Inert atmosphere 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: triphenylphosphine / dichloromethane / 0.5 h / 0 - 5 °C 1.2: 16 h / 20 °C 2.1: n-butyllithium / hexane; tetrahydrofuran / 16.5 h / Inert atmosphere View Scheme

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Specification

The Benzene,1-ethynyl-3,5-dimethoxy-, with CAS registry number 171290-52-1, belongs to the following product categories: (1)Alkynes; (2)Organic Building Blocks; (3)Terminal. It has the systematic name of 1-ethynyl-3,5-dimethoxybenzene. And the chemical formula of this chemical is C₁₀H₁₀O₂.

Physical properties of Benzene,1-ethynyl-3,5-dimethoxy-: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.68; (6)ACD/BCF (pH 7.4): 23.68; (7)ACD/KOC (pH 5.5): 335.26; (8)ACD/KOC (pH 7.4): 335.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 46.54 cm³; (15)Molar Volume: 152.4 cm³; (16)Polarizability: 18.45×10^-24cm³; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 107.3 °C; (20)Enthalpy of Vaporization: 48.17 kJ/mol; (21)Boiling Point: 264.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0162 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-ethynyl-3,5-dimethoxy- irritates to eyes, respiratory system and skin. And this chemical may cause sensitization by inhalation and skin contact. 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. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1cc(C#C)cc(OC)c1)C
(2)InChI: InChI=1/C10H10O2/c1-4-8-5-9(11-2)7-10(6-8)12-3/h1,5-7H,2-3H3
(3)InChIKey: HUSBBWQIJMRKLI-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H10O2/c1-4-8-5-9(11-2)7-10(6-8)12-3/h1,5-7H,2-3H3
(5)Std. InChIKey: HUSBBWQIJMRKLI-UHFFFAOYSA-N