1,4-Diethynylbenzene

• Catalog Number: ACM935148-2
• Product Name: 1,4-Diethynylbenzene
• CAS: 935-14-8
• Category: Alkynes
• Synonyms: P-diethynyl-benzen
• IUPAC Name: 1,4-diethynylbenzene
• Molecular Weight: 126.15
• Molecular Formula: C10H6
• 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.