3-(Acetylaminomethyl)benzeneboronic acid

CAS

850568-42-2

Catalog Number

ACM850568422

Category

Boro-Amino Acids

Molecular Weight

193.01

Molecular Formula

C9H12BNO3

MSDS COA Spec Sheet

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Specification

Synonyms

850568-42-2, 3-Acetamidomethylphenylboronic acid, 3-(Acetylaminomethyl)benzeneboronic acid, (3-(Acetamidomethyl)phenyl)boronic acid, [3-(acetamidomethyl)phenyl]boronic acid, PubChem14581, ACMC-209q1y, SureCN955708, CTK5F3963, MolPort-001-760-780, 3-(acetamidomethyl)phenylboronic acid, ANW-38036, OR1331, 3-(Acetamidomethyl)benzeneboronic acid, AKOS006221830, AB26394, AG-H-41278, AK-91676, KB-29285, (3-ACETAMIDOMETHYL)BENZENEBORONIC ACID

IUPAC Name

[3-(acetamidomethyl)phenyl]boronic acid

Canonical SMILES

B(C1=CC(=CC=C1)CNC(=O)C)(O)O

InChI Key

IXRGNMIMGAJHEG-UHFFFAOYSA-N

Melting Point

253-255ºC

Density

1.19g/cm³

Exact Mass

193.09100

Hazard Statements

Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

Safety Description

26-36/37/39

What is the molecular formula of 3-(Acetylaminomethyl)benzeneboronic acid?

The molecular formula of 3-(Acetylaminomethyl)benzeneboronic acid is C9H12BNO3.

When was 3-(Acetylaminomethyl)benzeneboronic acid created in PubChem?

3-(Acetylaminomethyl)benzeneboronic acid was created on December 5, 2007, in PubChem.

What is the IUPAC Name of 3-(Acetylaminomethyl)benzeneboronic acid?

The IUPAC Name of 3-(Acetylaminomethyl)benzeneboronic acid is [3-(acetamidomethyl)phenyl]boronic acid.

What is the InChIKey of 3-(Acetylaminomethyl)benzeneboronic acid?

The InChIKey of 3-(Acetylaminomethyl)benzeneboronic acid is IXRGNMIMGAJHEG-UHFFFAOYSA-N.

What is the canonical SMILES representation of 3-(Acetylaminomethyl)benzeneboronic acid?

The canonical SMILES representation of 3-(Acetylaminomethyl)benzeneboronic acid is B(C1=CC(=CC=C1)CNC(=O)C)(O)O.

What is the exact mass of 3-(Acetylaminomethyl)benzeneboronic acid?

The exact mass of 3-(Acetylaminomethyl)benzeneboronic acid is 193.0910234 g/mol.

How many hydrogen bond donor counts does 3-(Acetylaminomethyl)benzeneboronic acid have?

3-(Acetylaminomethyl)benzeneboronic acid has 3 hydrogen bond donor counts.

What is the topological polar surface area of 3-(Acetylaminomethyl)benzeneboronic acid?

The topological polar surface area of 3-(Acetylaminomethyl)benzeneboronic acid is 69.6 Å².

Does 3-(Acetylaminomethyl)benzeneboronic acid have any defined atom stereocenter count?

No, 3-(Acetylaminomethyl)benzeneboronic acid does not have any defined atom stereocenter count.

Is 3-(Acetylaminomethyl)benzeneboronic acid a canonicalized compound in PubChem?

Yes, 3-(Acetylaminomethyl)benzeneboronic acid is a canonicalized compound in PubChem.