1-Ethyl-4-ethynylbenzene - CAS 40307-11-7

Catalog:	BB024440
Product Name:	1-Ethyl-4-ethynylbenzene
CAS:	40307-11-7
Synonyms:	1-ethyl-4-ethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethyl-4-ethynylbenzene
Description:	1-Ethyl-4-ethynylbenzene (CAS# 40307-11-7) is a useful research chemical.
Molecular Weight:	130.19
Molecular Formula:	C10H10
Canonical SMILES:	CCC1=CC=C(C=C1)C#C
InChI:	InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
InChI Key:	ZNTJVJSUNSUMPP-UHFFFAOYSA-N
Boiling Point:	183.7 °C at 760 mmHg
Purity:	> 97.0 % (GC)
Density:	0.930 g/cm³
Appearance:	White crystal
Storage:	Keep in dark place. Sealed in dry. Room temperature.
MDL:	MFCD00173887
LogP:	2.23030

Publication Number	Title	Priority Date
CN-113248455-A	3, 5-disubstituted isoxazole derivatives and synthesis method thereof	20210525
CN-113372219-A	Method for preparing ethynylnaphthalene derivative by [4+2] cyclization reaction with water as solvent	20210517
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CN-113149827-A	Method for synthesizing alkynoic acid by using terminal alkyne and carbon dioxide	20210419
CN-113121510-A	Naphthofuran o-quinone compound, preparation method and application thereof, antitumor pharmaceutical composition and antibacterial pharmaceutical composition	20210326

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.078250319
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	130.078250319
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3