3-Methoxycarbonylphenylboronic acid

• CAS: 99769-19-4
• Catalog Number: ACM99769194
• Category: Boronic Acids
• Molecular Weight: 179.97
• Molecular Formula: C₈H₉BO₄
• Synonyms: METHYL 3-BORONOBENZOATE;3-METHOXYCARBONYLPHENYLBORONIC ACID;3-(METHOXYCARBONYL)BENZENEBORONIC ACID;AKOS BRN-0125;M-(METHOXYCARBONYL)PHENYLBORONIC ACID;3-METHOXYCARBONYLPHENYLBARONIC ACID;3-(Methoxycarbonyl)phenylboronic Acid (contains varying amounts of A
• IUPAC Name: (3-methoxycarbonylphenyl)boronic acid
• Canonical SMILES: B(C1=CC(=CC=C1)C(=O)OC)(O)O
• InChI Key: ALTLCJHSJMGSLT-UHFFFAOYSA-N
• Boiling Point: 359.9ºC at 760 mmHg
• Melting Point: 187-191ºC
• Flash Point: 171.5ºC
• Density: 1.25g/cm³
• Appearance: White to light yellow crystal powder
• Exact Mass: 180.05900
• Hazard Statements: Xi:Irritant
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Safety Description: S26-S37/39
• WGK Germany: 3

Custom Q&A

What is the IUPAC name of the compound?

The IUPAC name of the compound is (3-methoxycarbonylphenyl)boronic acid.

What is the molecular formula of the compound?

The molecular formula of the compound is C8H9BO4.

What is the molecular weight of the compound?

The molecular weight of the compound is 179.97 g/mol.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C8H9BO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5,11-12H,1H3.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is B(C1=CC(=CC=C1)C(=O)OC)(O)O.

What is the CAS number of the compound?

The CAS number of the compound is 99769-19-4.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 4 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 3 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.