1,4-Diethynylbenzene

• CAS: 935-14-8
• Catalog Number: ACM935148-2
• Category: Alkynes
• Molecular Weight: 126.15
• Molecular Formula: C10H6
• Synonyms: P-diethynyl-benzen
• IUPAC Name: 1,4-diethynylbenzene
• Canonical SMILES: C#CC1=CC=C(C=C1)C#C
• InChI: InChI=1S/C10H6/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5-8H
• InChI Key: MVLGANVFCMOJHR-UHFFFAOYSA-N
• Melting Point: 94-98 °C-lit.
• Appearance: Brown powder
• Complexity: 163
• Covalently-Bonded Unit Count: 1
• Exact Mass: 126.04695g/mol
• Formal Charge: 0
• Hazard Statements: H226-H315-H319-H335
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 10
• Monoisotopic Mass: 126.04695g/mol
• RIDADR: UN 1993C 3 / PGIII
• Rotatable Bond Count: 2
• Symbol: GHS02
• XLogP3: 2.4

Custom Q&A

What is the molecular formula of 1,4-Diethynylbenzene?

The molecular formula of 1,4-Diethynylbenzene is C10H6.

What is the molecular weight of 1,4-Diethynylbenzene?

The molecular weight of 1,4-Diethynylbenzene is 126.15 g/mol.

What is the IUPAC name of 1,4-Diethynylbenzene?

The IUPAC name of 1,4-Diethynylbenzene is 1,4-diethynylbenzene.

What is the InChI of 1,4-Diethynylbenzene?

The InChI of 1,4-Diethynylbenzene is InChI=1S/C10H6/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5-8H.

What is the InChIKey of 1,4-Diethynylbenzene?

The InChIKey of 1,4-Diethynylbenzene is MVLGANVFCMOJHR-UHFFFAOYSA-N.

What is the canonical SMILES of 1,4-Diethynylbenzene?

The canonical SMILES of 1,4-Diethynylbenzene is C#CC1=CC=C(C=C1)C#C.

What is the CAS number of 1,4-Diethynylbenzene?

The CAS number of 1,4-Diethynylbenzene is 935-14-8.

What is the ChEMBL ID of 1,4-Diethynylbenzene?

The ChEMBL ID of 1,4-Diethynylbenzene is CHEMBL224048.

What is the XLogP3-AA value of 1,4-Diethynylbenzene?

The XLogP3-AA value of 1,4-Diethynylbenzene is 2.4.

Is 1,4-Diethynylbenzene a canonicalized compound?

Yes, 1,4-Diethynylbenzene is a canonicalized compound.

Synthetic Use

Downstream Synthesis Route 1

• 935-14-8

• 3032-92-6

Reference: [1] Patent: CN107641088, 2018, A, . Location in patent: Paragraph 0060; 0061; 0062

Downstream Synthesis Route 2

• 19977-51-6
• 935-14-8

• 19977-55-0

Reference: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1968,p. 1551 - 1553
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1968,p. 1639 - 1641

Downstream Synthesis Route 3

• 935-14-8
• 479-33-4

• 108800-45-9

Reference: [1]Location in patent: experimental part
Budy, Stephen M.; Nichol, Gary S.; Loy, Douglas A.
[Acta Crystallographica, Section C: Crystal Structure Communications, 2012, vol. 68, # 1, p. o23-o27]
[2]Kim, Seul Ong; Jang, Heung Soo; Lee, Seok Jae; Kim, Young Kwan; Yoon, Seung Soo
[Bulletin of the Korean Chemical Society, 2013, vol. 34, # 8, p. 2267 - 2270]
[3]Ried,W.; Boennighausen,K.H.
[Chemische Berichte, 1960, vol. 93, p. 1769 - 1773]

Downstream Synthesis Route 4

• 935-14-8
• 622-79-7

• 115415-19-5

Reference: [1]Bihani, Manisha; Pasupuleti, Bala G.; Bora, Pranjal P.; Bez, Ghanashyam; Lal, Ram A.
[Catalysis Letters, 2018, vol. 148, # 5, p. 1315 - 1323]
[2]Vereschagin, L. I.; Bol'shedovorskaya, R. L.; Maksikova, A. V.; Serebryakova, E. S.; Kozyrev, S. V.; et al.
[Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 11, p. 2030 - 2033][Zhurnal Organicheskoi Khimii, 1986, vol. 23, # 11, p. 2303 - 2307]

* For details of the synthesis route, please refer to the original source to ensure accuracy.