1-Bromo-2-ethynylbenzene - CAS 766-46-1

Catalog:	BB035650
Product Name:	1-Bromo-2-ethynylbenzene
CAS:	766-46-1
Synonyms:	1-bromo-2-ethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-bromo-2-ethynylbenzene
Description:	Starting material for heterocyclotriynes, second-order nonlinear optical materials, and unsymmetrical 1,4-diarylbutadiynes.
Molecular Weight:	181.03
Molecular Formula:	C8H5Br
Canonical SMILES:	C#CC1=CC=CC=C1Br
InChI:	InChI=1S/C8H5Br/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChI Key:	RVDOYUFNRDGYGU-UHFFFAOYSA-N
Boiling Point:	92-93 °C20 mmHg (lit.)
Purity:	98 %
Density:	1.443 g/mL at 25 °C (lit.)
Appearance:	Colourless oil
MDL:	MFCD01863358
LogP:	2.43040

Publication Number	Title	Priority Date
CN-113248455-A	3, 5-disubstituted isoxazole derivatives and synthesis method thereof	20210525
CN-113149827-A	Method for synthesizing alkynoic acid by using terminal alkyne and carbon dioxide	20210419
CN-112830905-A	Benzo [ f ] indeno [1,2-d ] [1,2] thiazepine 5-oxy series compounds having a quaternary ring system structure	20210111
CN-111233617-A	Synthesis method of 1-iodoalkyne compound	20200330
CN-111018686-A	6-benzylidene-2-aryl ethynyl cyclohexenone derivative and preparation method and medical application thereof	20191119

PMID	Publication Date	Title	Journal
12227800	20020920	Synthesis of new molecules containing head, spacer, and label moieties	The Journal of organic 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:	179.95746
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.95746
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9