3-Bromophenylacetylene - CAS 766-81-4

Catalog:	BB035668
Product Name:	3-Bromophenylacetylene
CAS:	766-81-4
Synonyms:	1-bromo-3-ethynylbenzene; 1-bromo-3-ethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-bromo-3-ethynylbenzene
Description:	3-Bromophenylacetylene (CAS# 766-81-4) is a useful research chemical.
Molecular Weight:	181.03
Molecular Formula:	C8H5Br
Canonical SMILES:	C#CC1=CC(=CC=C1)Br
InChI:	InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
InChI Key:	TZDXNFAAJNEYIO-UHFFFAOYSA-N
Boiling Point:	211.8 °C at 760 mmHg
Density:	1.5 g/cm³
LogP:	2.43040

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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