2-Bromo-4-iodobenzonitrile

• CAS: 1261776-03-7
• Catalog Number: ACM1261776037
• Category: Bromine Series

Custom Q&A

What is the molecular formula of 2-Bromo-4-iodobenzonitrile?

The molecular formula of 2-Bromo-4-iodobenzonitrile is C7H3BrIN.

What is the molecular weight of 2-Bromo-4-iodobenzonitrile?

The molecular weight of 2-Bromo-4-iodobenzonitrile is 307.91 g/mol.

What is the IUPAC name of 2-Bromo-4-iodobenzonitrile?

The IUPAC name of 2-Bromo-4-iodobenzonitrile is 2-bromo-4-iodobenzonitrile.

What is the InChI of 2-Bromo-4-iodobenzonitrile?

The InChI of 2-Bromo-4-iodobenzonitrile is InChI=1S/C7H3BrIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H.

What is the InChIKey of 2-Bromo-4-iodobenzonitrile?

The InChIKey of 2-Bromo-4-iodobenzonitrile is ALJPGCHHLIOAHE-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Bromo-4-iodobenzonitrile?

The canonical SMILES of 2-Bromo-4-iodobenzonitrile is C1=CC(=C(C=C1I)Br)C#N.

What is the XLogP3-AA value of 2-Bromo-4-iodobenzonitrile?

The XLogP3-AA value of 2-Bromo-4-iodobenzonitrile is 3.

How many hydrogen bond donor count does 2-Bromo-4-iodobenzonitrile have?

2-Bromo-4-iodobenzonitrile has 0 hydrogen bond donor count.

How many hydrogen bond acceptor count does 2-Bromo-4-iodobenzonitrile have?

2-Bromo-4-iodobenzonitrile has 1 hydrogen bond acceptor count.

How many rotatable bond count does 2-Bromo-4-iodobenzonitrile have?

2-Bromo-4-iodobenzonitrile has 0 rotatable bond count.

Synthetic Use

Upstream Synthesis Route 1

• 1261516-26-0

• 1261776-03-7

Reference: [1]Li, Zhiqiang; Li, Xinzhi; Su, Ming-Bo; Gao, Li-Xin; Zhou, Yu-Bo; Yuan, Bingchuan; Lyu, Xilin; Yan, Ziqin; Hu, Chujiao; Zhang, Hao; Luo, Cheng; Chen, Zheng; Li, Jia; Zhao, Yujun
[Journal of Medicinal Chemistry, 2020, vol. 63, # 8, p. 4388 - 4407]
[2]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES; Shanghai Institute of Materia Medica (in: CAS) - CN109810110, 2019, A
Location in patent: Paragraph 0214; 0215; 0218; 0219