4-Ethynylaniline

• CAS: 14235-81-5
• Catalog Number: ACM14235815
• Category: Alkynes
• Molecular Weight: 17.149999999999999
• Molecular Formula: C8H7N=
• Synonyms: 4-Aminophenylacetylene
• IUPAC Name: 4-ethynylaniline
• SMILES: C#CC1=CC=C(C=C1)N
• InChI: InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
• InChI Key: JXYITCJMBRETQX-UHFFFAOYSA-N
• Boiling Point: 98-102 °C / 760 mmHg
• Melting Point: 104 °C
• Appearance: Light yellow to Brown to Dark green powder to crystal
• Storage: Keep in dark place. Sealed in dry. Room temperature.
• Complexity: 123
• Covalently-Bonded Unit Count: 1
• Exact Mass: 117.057849g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heavy Atom Count: 9
• MDL Number: MFCD00168824
• Monoisotopic Mass: 117.057849g/mol
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• RIDADR: UN 1993C 3 / PGIII
• Rotatable Bond Count: 1
• Signal Word: Warning
• Symbol: GHS05
• XLogP3: 1.3

Custom Q&A

What is the molecular formula of 4-ethynylaniline?

The molecular formula of 4-ethynylaniline is C8H7N.

What is the molecular weight of 4-ethynylaniline?

The molecular weight of 4-ethynylaniline is 117.15 g/mol.

What is the IUPAC name of 4-ethynylaniline?

The IUPAC name of 4-ethynylaniline is 4-ethynylaniline.

What is the InChI of 4-ethynylaniline?

The InChI of 4-ethynylaniline is InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2.

What is the InChIKey of 4-ethynylaniline?

The InChIKey of 4-ethynylaniline is JXYITCJMBRETQX-UHFFFAOYSA-N.

What is the canonical SMILES of 4-ethynylaniline?

The canonical SMILES of 4-ethynylaniline is C#CC1=CC=C(C=C1)N.

What is the CAS number of 4-ethynylaniline?

The CAS number of 4-ethynylaniline is 14235-81-5.

What is the European Community (EC) number of 4-ethynylaniline?

The European Community (EC) number of 4-ethynylaniline is 628-948-6.

What is the DTXSID (DSSTox Substance ID) of 4-ethynylaniline?

The DTXSID (DSSTox Substance ID) of 4-ethynylaniline is DTXSID90396040.

Is 4-ethynylaniline a canonicalized compound?

Yes, 4-ethynylaniline is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 75867-39-9

• 14235-81-5

Reference: [1] Organometallics, 2014, vol. 33, # 18, p. 4947 - 4963

Upstream Synthesis Route 2

• 937-31-5

• 14235-81-5

Reference: [1] ACS Catalysis, 2015, vol. 5, # 6, p. 3457 - 3462

Upstream Synthesis Route 3

• 1453814-00-0

• 14235-81-5

Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 40, p. 5426 - 5429

Downstream Synthesis Route 1

• 14235-81-5

• 766-99-4

Reference: [1]Marqués-González, Santiago; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A.K.; Kaupp, Martin; Low, Paul J.
[Organometallics, 2014, vol. 33, # 18, p. 4947 - 4963]

Downstream Synthesis Route 2

• 624-38-4
• 14235-81-5

• 246141-52-6

Reference: [1]Tetrahedron,1997,vol. 53,p. 7595 - 7604

Downstream Synthesis Route 3

• 14235-81-5
• 540-37-4

• 6052-15-9

Reference: [1]Ibrahim, Mansur B.; Ali, Bassam El; Malik, Imran; Fettouhi, Mohammed
[Tetrahedron Letters, 2016, vol. 57, # 5, p. 554 - 558]

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