5-Bromo-2-iodobenzonitrile

• CAS: 121554-10-7
• Catalog Number: ACM121554107
• Category: Bromine Series
• Molecular Weight: 307.91
• Molecular Formula: C₇H₃BrIN
• Synonyms: 5-Bromo-2-iodobenzonitrile, 121554-10-7, SBB064618, 5-bromo-2-iodobenzenecarbonitrile, ZINC02567828, PubChem3790, AC1ODU3S, ACMC-1CIR6, SureCN142523, 5-Bromo-2-iodo-benzonitrile, 5-Bromo-2-iodobenzonitrile,, KSC493S3B, Benzonitrile, 5-bromo-2-iodo-, CTK3J3930, MolPort-001-770-821, ACT00534, ANW-17752, AKOS015834756, AG-D-46734, AM61304
• IUPAC Name: 5-bromo-2-iodobenzonitrile
• SMILES: C1=CC(=C(C=C1Br)C#N)I
• InChI Key: JIGKPMMZNMQXDL-UHFFFAOYSA-N
• Boiling Point: 310.4ºC at 760mmHg
• Melting Point: 120-122ºC
• Flash Point: 141.5ºC
• Density: 2.31g/cm³
• EC Number: 601-788-4
• Exact Mass: 306.84900
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Packing Group: III
• Safety Description: S26

Custom Q&A

What is the molecular formula of 5-Bromo-2-iodobenzonitrile?

The molecular formula of 5-Bromo-2-iodobenzonitrile is C7H3BrIN.

What is the molecular weight of 5-Bromo-2-iodobenzonitrile?

The molecular weight of 5-Bromo-2-iodobenzonitrile is 307.91 g/mol.

What is the IUPAC name of 5-Bromo-2-iodobenzonitrile?

The IUPAC name of 5-Bromo-2-iodobenzonitrile is 5-bromo-2-iodobenzonitrile.

What is the Canonical SMILES of 5-Bromo-2-iodobenzonitrile?

The Canonical SMILES of 5-Bromo-2-iodobenzonitrile is C1=CC(=C(C=C1Br)C#N)I.

What is the CAS number of 5-Bromo-2-iodobenzonitrile?

The CAS number of 5-Bromo-2-iodobenzonitrile is 121554-10-7.

What is the XLogP3-AA value of 5-Bromo-2-iodobenzonitrile?

The XLogP3-AA value of 5-Bromo-2-iodobenzonitrile is 3.

How many hydrogen bond donor count does 5-Bromo-2-iodobenzonitrile have?

5-Bromo-2-iodobenzonitrile has 0 hydrogen bond donor count.

How many hydrogen bond acceptor count does 5-Bromo-2-iodobenzonitrile have?

5-Bromo-2-iodobenzonitrile has 1 hydrogen bond acceptor count.

How many rotatable bond count does 5-Bromo-2-iodobenzonitrile have?

5-Bromo-2-iodobenzonitrile has 0 rotatable bond count.

Is 5-Bromo-2-iodobenzonitrile a canonicalized compound?

Yes, 5-Bromo-2-iodobenzonitrile is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 39263-32-6

• 121554-10-7

Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 5, p. 1911 - 1918

Upstream Synthesis Route 2

• 6952-59-6

• 121554-10-7

Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 6, p. 2786 - 2791

Upstream Synthesis Route 3

• 39263-32-6

• 121554-10-7

Reference: [1]Journal of Organic Chemistry,2003,vol. 68,p. 1911 - 1918

Downstream Synthesis Route 1

• 121554-10-7

• 21740-00-1

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 3, p. 1036 - 1040

Downstream Synthesis Route 2

• 121554-09-4
• 121554-10-7

• 121554-12-9

Reference: [1]Molecular Crystals and Liquid Crystals (1969-1991),1991,vol. 206,p. 205 - 221

Downstream Synthesis Route 3

• 121219-12-3
• 121554-10-7

• 121554-13-0

Reference: [1]Molecular Crystals and Liquid Crystals (1969-1991),1991,vol. 206,p. 205 - 221

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