3,4-Dichlorophenylacetylene

• CAS: 556112-20-0
• Catalog Number: ACM556112200
• Category: Alkynes
• Molecular Weight: 171.02
• Molecular Formula: C₈H₄Cl₂
• Synonyms: 3,4-Dichlorophenylacetylene, 1,2-dichloro-4-ethynylbenzene, 556112-20-0, 1,2-Dichloro-4-ethynyl-Benzene, CTK1G8660, MolPort-001-769-224, 1,2-Dichloro-4-ethynyl-benzene;, OR5185, AKOS010651451, AG-A-47863, AK-45906, KB-86078, FT-0647186, A18903
• IUPAC Name: 1,2-dichloro-4-ethynylbenzene
• Canonical SMILES: C#CC1=CC(=C(C=C1)Cl)Cl
• InChI Key: MJHFEHXRVNTQIL-UHFFFAOYSA-N
• Boiling Point: 225.1ºC at 760 mmHg
• Melting Point: 40-42ºC
• Flash Point: 96ºC
• Density: 1.31g/cm³
• Exact Mass: 169.96900
• Hazard Statements: H334
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• RIDADR: UN1224 - class 3 - PG 3 - Ketones, liquid, n.o.s., HI: all
• Safety Description: 26-36/37
• Symbol: GHS08

Custom Q&A

What is the PubChem CID for 3,4-Dichlorophenylacetylene?

The PubChem CID for 3,4-Dichlorophenylacetylene is 44119622.

What is the molecular formula of 3,4-Dichlorophenylacetylene?

The molecular formula of 3,4-Dichlorophenylacetylene is C8H4Cl2.

What is the molecular weight of 3,4-Dichlorophenylacetylene?

The molecular weight of 3,4-Dichlorophenylacetylene is 171.02 g/mol.

What is the IUPAC name of 3,4-Dichlorophenylacetylene?

The IUPAC name of 3,4-Dichlorophenylacetylene is 1,2-dichloro-4-ethynylbenzene.

What is the InChIKey of 3,4-Dichlorophenylacetylene?

The InChIKey of 3,4-Dichlorophenylacetylene is MJHFEHXRVNTQIL-UHFFFAOYSA-N.

What is the canonical SMILES of 3,4-Dichlorophenylacetylene?

The canonical SMILES of 3,4-Dichlorophenylacetylene is C#CC1=CC(=C(C=C1)Cl)Cl.

What is the CAS number of 3,4-Dichlorophenylacetylene?

The CAS number of 3,4-Dichlorophenylacetylene is 556112-20-0.

What is the European Community (EC) Number of 3,4-Dichlorophenylacetylene?

The European Community (EC) Number of 3,4-Dichlorophenylacetylene is 625-339-7.

What is the XLogP3 value of 3,4-Dichlorophenylacetylene?

The XLogP3 value of 3,4-Dichlorophenylacetylene is 3.9.

Is 3,4-Dichlorophenylacetylene a canonicalized compound?

Yes, 3,4-Dichlorophenylacetylene is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 1041171-19-0

• 556112-20-0

Reference: [1]Current Patent Assignee: RESOLVYX PHARMACEUTICALS, INC. - WO2010/91226, 2010, A1
Location in patent: Page/Page column 123-124
[2]Location in patent: experimental part
Onda, Kenichi; Shiraki, Ryota; Yonetoku, Yasuhiro; Momose, Kazuhiro; Katayama, Naoko; Orita, Masaya; Yamaguchi, Tomohiko; Ohta, Mitsuaki; Tsukamoto, Shin-ichi
[Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 18, p. 8627 - 8634]
[3]Musso, David L; Clarke, Morris J; Kelley, James L; Boswell, G Evan; Chen, Grace
[Organic and biomolecular chemistry, 2003, vol. 1, # 3, p. 498 - 506]
[4]Current Patent Assignee: RESOLVYX PHARMACEUTICALS, INC. - WO2010/39531, 2010, A1
Location in patent: Page/Page column 120

Upstream Synthesis Route 2

• 18282-59-2

• 556112-20-0

Reference: [1]Musso, David L; Clarke, Morris J; Kelley, James L; Boswell, G Evan; Chen, Grace
[Organic and biomolecular chemistry, 2003, vol. 1, # 3, p. 498 - 506]

Downstream Synthesis Route 1

• 556112-20-0

• 2642-63-9

Reference: [1] Organic Letters, 2016, vol. 18, # 9, p. 2184 - 2187
[2] Catalysis Science and Technology, 2016, vol. 6, # 19, p. 7029 - 7032

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