4-Iodobenzotrifluoride

• CAS: 455-13-0
• Catalog Number: ACM455130
• Category: Aryl
• Molecular Weight: 272.01g/mol
• Molecular Formula: C7H4F3I
• IUPAC Name: 1-iodo-4-(trifluoromethyl)benzene
• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)I
• InChI: InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
• InChI Key: SKGRFPGOGCHDPC-UHFFFAOYSA-N
• Complexity: 124
• Covalently-Bonded Unit Count: 1
• EC Number: 207-234-4
• Exact Mass: 271.93098g/mol
• Formal Charge: 0
• Hazard Statements: H319
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 11
• Monoisotopic Mass: 271.93098g/mol
• RIDADR: NONH for all modes of transport
• Rotatable Bond Count: 0
• Symbol: GHS07
• XLogP3: 3.6

Custom Q&A

What is the molecular formula of 4-Iodobenzotrifluoride?

The molecular formula of 4-Iodobenzotrifluoride is C7H4F3I.

What is the molecular weight of 4-Iodobenzotrifluoride?

The molecular weight of 4-Iodobenzotrifluoride is 272.01 g/mol.

What is the IUPAC name of 4-Iodobenzotrifluoride?

The IUPAC name of 4-Iodobenzotrifluoride is 1-iodo-4-(trifluoromethyl)benzene.

What is the InChI of 4-Iodobenzotrifluoride?

The InChI of 4-Iodobenzotrifluoride is InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H.

What is the InChIKey of 4-Iodobenzotrifluoride?

The InChIKey of 4-Iodobenzotrifluoride is SKGRFPGOGCHDPC-UHFFFAOYSA-N.

What is the canonical SMILES of 4-Iodobenzotrifluoride?

The canonical SMILES of 4-Iodobenzotrifluoride is C1=CC(=CC=C1C(F)(F)F)I.

What is the CAS number of 4-Iodobenzotrifluoride?

The CAS number of 4-Iodobenzotrifluoride is 455-13-0.

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

The European Community (EC) number of 4-Iodobenzotrifluoride is 207-234-4.

What is the UNII of 4-Iodobenzotrifluoride?

The UNII of 4-Iodobenzotrifluoride is QM9YCH292P.

Does 4-Iodobenzotrifluoride have a defined bond stereocenter count?

No, 4-Iodobenzotrifluoride does not have a defined bond stereocenter count.

Synthetic Use

Upstream Synthesis Route 1

• 624-38-4
• 2923-18-4

• 433-19-2
• 455-13-0

Reference: [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 921 - 926

Downstream Synthesis Route 1

• 455-13-0
• 1639128-66-7

• 579-66-8
• 455-14-1
• 1616514-80-7
• 1616514-86-3

Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 27, p. 4952 - 4963

Downstream Synthesis Route 2

• 455-13-0
• 75-24-1

• 35779-04-5

Reference: [1] Chemical Communications, 2009, # 40, p. 6011 - 6013

Downstream Synthesis Route 3

• 455-13-0
• 67-64-1

• 713-45-1

Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 14, p. 5194 - 5197

Downstream Synthesis Route 4

• 455-13-0
• 2923-18-4

• 433-19-2

Reference: [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 921 - 926

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