1-Ethyl-4-ethynylbenzene

CH3CH2C6H4C≡CH · 4-Ethylethynylbenzene · 4-Ethylpenylacetylene · p-Ethylethynylbenzene · 4-ETHYLPHENYLACETYLENE · P-ETHYLPHENYLACETYLENE · 1-ETHYL-4-ETHYNYL-BENZENE · 4-Ethylphenylacetylene97%

https://huagongshe.com/en/chemical/142425

1-Ethyl-4-ethynylbenzene molecular structure

Identifiers & Physical Properties

CAS No.	40307-11-7
Molecular formula	C10H10
Average molar mass	130.19 g/mol
Monoisotopic mass	130.07825032 g/mol
SMILES	C#Cc1ccc(CC)cc1
InChIKey	ZNTJVJSUNSUMPP-UHFFFAOYSA-N
PubChem CID	142425
EC No.	609-817-2
DTXSID	DTXSID00193320

Chemical & Physical Properties

XLogP	3
Topological polar surface area	0
Hydrogen bond donors	0
Hydrogen bond acceptors	0
Rotatable bonds	2
Heavy atoms	10
Formal charge	0
Complexity	129
Boiling point	30 °C/0.05 mmHg (lit.)
Density	0.930 g/mL at 25 °C (lit.)
Refractive index	n20/D 1.5420(lit.)
Flash point	160 °F
Storage conditions	Keep in dark place,Sealed in dry,Room Temperature
Physical state	clear liquid
Color	Colorless to Light yellow
InChI	1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
InChIKey	ZNTJVJSUNSUMPP-UHFFFAOYSA-N
SMILES	CCc1ccc(cc1)C#C
CAS DataBase Reference	40307-11-7(CAS DataBase Reference)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H315-H319-H335
GHS precautionary statements	P261-P264-P271-P280-P302+P352-P305+P351+P338
Target organs	Respiratory system
Personal protective equipment (PPE)	Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard symbols	Xi
Risk statements (R)	36/37/38
Safety statements (S)	16-26-36-37/39
UN transport number	UN 3334
Water hazard class (WGK)	3
Hazard Note	Irritant
Hazard class	9Eye Irrit. 2Skin Irrit. 2STOT SE 3
Customs code	29029090
Storage class	10 - Combustible liquids
Excepted quantities	Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & Regulations

GHS classification	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.6%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Water hazard class (WGK)	3
UN transport number	UN 3334
Customs code	29029090
Risk statements (R)	36/37/38
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	Xi
hazard_note	Irritant
Safety statements (S)	16-26-36-37/39
Hazard class	9Eye Irrit. 2Skin Irrit. 2STOT SE 3
Storage class

Applications & Uses

Uses

1-Ethyl-4-ethynylbenzene may be used to synthesize:2,4-bis[(4-ethylphenyl)ethynyl]-6-methoxy-1,3,5-triazine 2-[(4-ethylphenyl)ethynyl]-4-methoxy-6-(phenylethynyl)-1,3,5-triazine 2-chloro-4-[(4-ethylphenyl)ethynyl]-6-methoxy-1,3,5-triazine 4-chloro-6-[(4-ethylphenyl)ethynyl]-N,N-diphenyl-1,3,5-triazin-2-amine

Uses

Intermediates of Liquid Crystals

General Description

1-Ethyl-4-ethynylbenzene undergoes homocoupling reaction in the presence of copper(I) chloride (catalyst) and air (oxidant) to yield symmetrical 1,4-disubstituted 1,3-diyne.