CAS 268218-94-6 | 4-BENZOYLBENZENEBORONIC ACID | CAS Number 268218-94-6

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268218-94-6 | 4-BENZOYLBENZENEBORONIC ACID

CAS No: 268218-94-6 Catalog No: AG00BDR0 MDL No:MFCD05664212

Product Description

Catalog Number:

AG00BDR0

Chemical Name:

4-BENZOYLBENZENEBORONIC ACID

CAS Number:

268218-94-6

Molecular Formula:

C13H11BO3

Molecular Weight:

226.0356

MDL Number:

MFCD05664212

IUPAC Name:

(4-benzoylphenyl)boronic acid

InChI:

InChI=1S/C13H11BO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9,16-17H

InChI Key:

CWMIVCCXDVRXST-UHFFFAOYSA-N

SMILES:

OB(c1ccc(cc1)C(=O)c1ccccc1)O

Properties

Complexity:

253

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

226.08g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

226.038g/mol

Monoisotopic Mass:

226.08g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

57.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

Literature

Title	Journal
Synthesis of functionalized cinnamaldehyde derivatives by an oxidative Heck reaction and their use as starting materials for preparation of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase inhibitors.	The Journal of organic chemistry 20111104