1-Bromo-4-ethynylbenzene - CAS 766-96-1

Catalog:	BB035676
Product Name:	1-Bromo-4-ethynylbenzene
CAS:	766-96-1
Synonyms:	1-bromo-4-ethynylbenzene

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Computed Properties

IUPAC Name:	1-bromo-4-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=C(C=C1)Br
InChI:	InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChI Key:	LTLVZQZDXQWLHU-UHFFFAOYSA-N
Boiling Point:	88-90 °C / 16 mmHg, 199.2 °C at 760 mmHg
Density:	1.5 g/cm³
MDL:	MFCD00168822
LogP:	2.43040

Publication Number	Title	Priority Date
CN-113429325-A	Polysubstituted selenium-containing cyclopentene (hexene) skeleton derivative and synthetic method thereof	20210706
CN-113354511-A	Synthesis method of gem-1, 3-eneyne compound	20210609
CN-113248455-A	3, 5-disubstituted isoxazole derivatives and synthesis method thereof	20210525
CN-113307753-A	Preparation method of thioether derivative	20210524
CN-113249117-A	Mesoporous organic-inorganic silicon oxide with light-emitting property and preparation method thereof	20210520

PMID	Publication Date	Title	Journal
15907135	20050530	Synthesis, photophysics, and optical limiting of platinum(II) 4'-tolylterpyridyl arylacetylide complexes	Inorganic chemistry

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Related Functional Groups

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GHS Hazard Statement:	H302 (87.23%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	123
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