3-Chloro-4-(methoxycarbonyl)phenylboronic acid

• CAS: 603122-82-3
• Catalog Number: ACM603122823
• Category: Boronic Acids
• Molecular Weight: 214.41
• Molecular Formula: C₈H₈BClO₄
• Synonyms: AKOS BRN-0545;(3-CHLORO-4-METHOXYCARBONYL)BENZENEBORONIC ACID;3-CHLORO-4-(METHOXYCARBONYL)PHENYLBORONIC ACID;METHYL 4-BORONO-2-CHLOROBENZOATE;3-Chloro-4-(methoxycarbonyl)benzeneboronic acid 97%;(4-(Methoxycarbonyl)-3-chlorophenyl)boronic acid
• IUPAC Name: (3-chloro-4-methoxycarbonylphenyl)boronic acid
• Canonical SMILES: B(C1=CC(=C(C=C1)C(=O)OC)Cl)(O)O
• InChI Key: DJOMWLVGTUQULT-UHFFFAOYSA-N
• Boiling Point: 384.364ºC at 760 mmHg
• Melting Point: 174-178ºC
• Flash Point: 186.257ºC
• Density: 1.39g/cm³
• Exact Mass: 214.02000
• Hazard Statements: Xi
• H-Bond Acceptor: 4
• H-Bond Donor: 2

Custom Q&A

What is the molecular formula of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The molecular formula is C8H8BClO4.

What is the molecular weight of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The molecular weight is 214.41 g/mol.

What is the IUPAC name of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The IUPAC name is (3-chloro-4-methoxycarbonylphenyl)boronic acid.

What is the InChI of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The InChI is InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3.

What is the InChIKey of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The InChIKey is DJOMWLVGTUQULT-UHFFFAOYSA-N.

What is the canonical SMILES of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The canonical SMILES is B(C1=CC(=C(C=C1)C(=O)OC)Cl)(O)O.

What is the CAS number of 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

The CAS number is 603122-82-3.

How many hydrogen bond donor counts are there in 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

There are 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts are there in 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

There are 4 hydrogen bond acceptor counts.

How many rotatable bond counts are there in 3-Chloro-4-(methoxycarbonyl)phenylboronic acid?

There are 3 rotatable bond counts.

Synthetic Use

Upstream Synthesis Route 1

• 334018-52-9

• 603122-82-3

Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 6, p. 1925 - 1944

Downstream Synthesis Route 1

• 643093-72-5
• 603122-82-3

• 643092-41-5

Reference: [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 1925 - 1944

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