4-(Methylsulfonyl)phenylboronic acid

• CAS: 166386-48-7
• Catalog Number: ACM166386487
• Category: Boronic Acids
• Molecular Weight: 184.02
• Molecular Formula: C₇H₉BO₃S
• Synonyms: 4-Boronophenyl methyl sulfoxide, 4-Methanesulphinylphenylboronic acid, M4480G1, ST5408349, TL8001279, 166386-48-7
• IUPAC Name: (4-methylsulfinylphenyl)boronic acid
• Canonical SMILES: B(C1=CC=C(C=C1)S(=O)C)(O)O
• InChI Key: YOTGALZTDVXUKZ-UHFFFAOYSA-N
• Boiling Point: 445.5ºC at 760mmHg
• Melting Point: 178-180ºC
• Flash Point: 223.2ºC
• Density: 1.39g/cm³
• Exact Mass: 184.03700
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Safety Description: S26-S36

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is (4-methylsulfonylphenyl)boronic acid.

What is the molecular formula of the compound?

The molecular formula of the compound is C7H9BO4S.

What is the molecular weight of the compound?

The molecular weight of the compound is 200.02 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3.

What is the InChIKey of the compound?

The InChIKey of the compound is VDUKDQTYMWUSAC-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B(C1=CC=C(C=C1)S(=O)(=O)C)(O)O.

What is the CAS number of the compound?

The CAS number of the compound is 149104-88-1.

What is the European Community (EC) Number of the compound?

The European Community (EC) Number of the compound is 677-559-8.

What is the ChEMBL ID of the compound?

The ChEMBL ID of the compound is CHEMBL4084348.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 98546-51-1

• 166386-48-7

Reference: [1]Location in patent: experimental part
Marom, Hanit; Antonov, Svetlana; Popowski, Yanay; Gozin, Michael
[Journal of Organic Chemistry, 2011, vol. 76, # 13, p. 5240 - 5246]
[2]Gan, Shaoyan; Yin, Junjie; Yao, Yuan; Liu, Yang; Chang, Denghu; Zhu, Dan; Shi, Lei
[Organic and Biomolecular Chemistry, 2017, vol. 15, # 12, p. 2647 - 2654]
[3]Chen, Zhongxin; Liu, Cuibo; Liu, Jia; Li, Jing; Xi, Shibo; Chi, Xiao; Xu, Haisen; Park, In-Hyeok; Peng, Xinwen; Li, Xing; Yu, Wei; Liu, Xiaowang; Zhong, Linxin; Leng, Kai; Huang, Wei; Koh, Ming Joo; Loh, Kian Ping
[Advanced Materials, 2020, vol. 32, # 4]

Downstream Synthesis Route 1

• 166386-48-7

• 98546-51-1

Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 24, p. 3427 - 3430[2] Khim. Prir. Soedin., 2017, vol. 53, # 2, p. 318 - 319,2

Downstream Synthesis Route 2

• 166386-48-7
• 938294-99-6

• 1610372-36-5

Reference: [1]Current Patent Assignee: ZENITH CAPITAL CORP - US2014/140956, 2014, A1

Downstream Synthesis Route 3

• 329217-74-5
• 166386-48-7

• 1610373-70-0

Reference: [1]Patent: US2014/140956,2014,A1 .Location in patent: Paragraph 0859

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