CAS 30700-96-0 1,4-Diethynylbenzene (HCID 120463)

Names & identifiers

Preferred name: 1,4-Diethynylbenzene
IUPAC: 1,4-diethynylbenzene
English name: 1,4-Diethynylbenzene
Molecular formula: C10H6
Molecular weight: 126.15

Names & synonyms

1,4-Diethynylbenzene935-14-8DTXSID40918397RefChem:416762DTXCID40994752628-592-1p-DiethynylbenzeneBenzene, 1,4-diethynyl-MFCD00078375Benzene,1,4-diethynyl-30700-96-01,4-Diethynyl-benzene

Show more names

DiethynylbenzeneP-DIETHNYLBENZENE1,4-diethynyl-benzenp- Diethylnylbenzenep-Phenylenediacetylene

26713-43-9Benzene, diethynyl-Benzene, p-diethynyl-1,4-Bis(ethynyl)benzeneP-diethynyl-benzen1,4-Diethynylbenzene #SCHEMBL288711,4-Diethynylbenzene, 96%

Database identifiers

CAS: 30700-96-0、935-14-8
PubChem CID: 120463
DTXSID: DTXSID40918397
ChEMBL: CHEMBL224048
EC Number: 628-592-1
Nikkaji: J80.027I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 94 · 94-98 °C(lit.)
Boiling point: 182.8 · 182.8±23.0 °C(Predicted)
Density: 1 · 1.00±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: almost transparency in Methanol
form: Crystalline Powder
color: White or orange-brown
InChI: InChI=1S/C10H6/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5-8H
InChIKey: MVLGANVFCMOJHR-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=C(C#C)C=C1
CAS DataBase Reference: 935 · 935-14-8(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1,4-Diethynylbenzene(935-14-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P362+P364
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,F
Risk Statements: 43 · 43-52/53-36/37
Safety Statements: 37 · 37/39-26
RIDADR: 1325 · 1325
WGK Germany: 3 · 3
RTECS: 5643000 · CZ5643000
Hazard Note: Irritant/Highly Flammable
HazardClass: 4.1 · 4.1
HS Code: 29029090 · 29029090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: CZ5643000
ridadr: 1325
hs_code: 29029090
risk_code: 43-52/53-36/37
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F
hazard_note: Irritant/Highly Flammable
safety_code: 37/39-26
hazard_class: 4.1
Storage Class: 11 - Combustible Solids
Hazard statements: H317
Hazard Classifications: Skin Sens. 1
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P362+P364

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, diethynyl-: INACTIVE

Applications · 2 items

Uses1,4-Diethynylbenzene is a benzene derivative that can be used as an intermediate in the synthesis of materials.

UsesAdvanced Sensor Development: A novel approach to creating sensitive and selective copper(II) sensors on carbon fiber microelectrodes using 1,4-Diethynylbenzene. This research enhances the performance and application range of electrochemical sensors, particularly in environmental monitoring and industrial processes (Nudurupati et al., 2023).High-Performance OLED Materials: Synthesis of highly phosphorescent dimers of PtAu(2) complexes using 1,4-Diethynylbenzene. This research opens new pathways for creating more efficient and durable organic light-emitting diodes (OLEDs), which are crucial for the development of next-generation display and lighting technologies (Zheng et al., 2022).Mixed-Valence Metal Complexes: A comprehensive study on the electronic structure and mixed-valence characteristics of 1,4-diethynylbenzene-bridged bimetallic complexes. This research provides insights into the tuning of electronic properties for potential applications in molecular electronics and catalysis (Safari et al., 2020).