1-Chloro-2-ethynylbenzene - CAS 873-31-4

Catalog:	BB038381
Product Name:	1-Chloro-2-ethynylbenzene
CAS:	873-31-4
Synonyms:	1-chloro-2-ethynylbenzene

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Computed Properties

IUPAC Name:	1-chloro-2-ethynylbenzene
Description:	1-Chloro-2-ethynylbenzene (CAS# 873-31-4) is a compound useful in organic synthesis.
Molecular Weight:	136.58
Molecular Formula:	C8H5Cl
Canonical SMILES:	C#CC1=CC=CC=C1Cl
InChI:	InChI=1S/C8H5Cl/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChI Key:	DGLHLIWXYSGYBI-UHFFFAOYSA-N
Boiling Point:	82 ℃ (12 mmHg)
Purity:	98 %
Density:	1.125 g/cm³
Appearance:	Colourless liquid
Storage:	Keep Cold
MDL:	MFCD00269951
LogP:	2.32130

Publication Number	Title	Priority Date
CN-113248455-A	3, 5-disubstituted isoxazole derivatives and synthesis method thereof	20210525
CN-113121510-A	Naphthofuran o-quinone compound, preparation method and application thereof, antitumor pharmaceutical composition and antibacterial pharmaceutical composition	20210326
CN-112980173-A	Antibacterial polycarbonate plastic	20210322
CN-112592321-A	1, 2, 3-triazole hydrazide or amide compounds and preparation method and application thereof	20210115
CN-112110800-A	3-aryl-2-propyne-1-alcohol derivative and preparation method thereof	20200925

PMID	Publication Date	Title	Journal
18208458	20080501	Synthesis and excited-state photodynamics of a chlorin-bacteriochlorin dyad--through-space versus through-bond energy transfer in tetrapyrrole arrays	Photochemistry and photobiology
16711674	20060529	Photoinduced electron-transfer reactions of platinum(II) terpyridyl acetylide complexes: reductive quenching in a hydrogen-generating system	Inorganic chemistry

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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:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.0079779
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	136.0079779
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8