1,3,5-Triethynylbenzene - CAS 7567-63-7

Catalog:	BB035369
Product Name:	1,3,5-Triethynylbenzene
CAS:	7567-63-7
Synonyms:	1,3,5-triethynylbenzene

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Computed Properties

IUPAC Name:	1,3,5-triethynylbenzene
Description:	1,3,5-Triethynylbenzene (CAS# 7567-63-7) is a useful research chemical.
Molecular Weight:	150.18
Molecular Formula:	C12H6
Canonical SMILES:	C#CC1=CC(=CC(=C1)C#C)C#C
InChI:	InChI=1S/C12H6/c1-4-10-7-11(5-2)9-12(6-3)8-10/h1-3,7-9H
InChI Key:	ZDRMMTYSQSIGRY-UHFFFAOYSA-N
Boiling Point:	272.3±35.0 °C (Predicted)
Melting Point:	105 °C
Purity:	> 98.0 % (GC)
Density:	1.05±0.1 g/cm³(Predicted)
Appearance:	White to almost white powder to crystal
Storage:	Store under inert gas
MDL:	MFCD00068621
LogP:	1.63050

Publication Number	Title	Priority Date
CN-113321787-A	Nitroxide free radical functionalized porous organic polymer nanotube and preparation method and application thereof	20210602
CN-112724373-B	Functional organic porous polymer and preparation method and application thereof	20201210
CN-112645403-A	Underground water heavy metal treatment system and method based on porous polymer	20201014
CN-112108021-A	Preparation method of fluorine-containing alkyl conjugated microporous polymer mixed matrix membrane	20200919
CN-112159515-A	Based on SiO2Method for preparing TEMPO free radical functionalized hollow conjugated microporous polymer by using template and application	20200910

PMID	Publication Date	Title	Journal
22066942	20111228	Topological and electronic influences on magnetic exchange coupling in Fe(III) ethynylbenzene dendritic building blocks	Journal of the American Chemical Society
21836854	20110701	Crystallographic coincidence of two bridging species in a dinuclear Co ethynyl-benzene complex	Acta crystallographica. Section E, Structure reports online
21275020	20110207	The role of the ethynyl substituent on the π-π stacking affinity of benzene: a theoretical study	Chemphyschem : a European journal of chemical physics and physical chemistry
19757849	20090924	Counterintuitive substituent effect of the ethynyl group in ion-pi interactions	The journal of physical chemistry. A
18188476	20080128	Conjugated microporous poly(phenylene butadiynylene)s	Chemical communications (Cambridge, England)

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P305 + P351 + P338
Signal Word:	Warning

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.0469501914
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	150.0469501914
Rotatable Bond Count:	3
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7