CAS 16503-53-0 | Benzenepropanoic acid, α-bromo- | CAS Number 16503-53-0

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16503-53-0 | Benzenepropanoic acid, α-bromo-

CAS No: 16503-53-0 Catalog No: AG001V7Z MDL No:MFCD00461796

Product Description

Catalog Number:

AG001V7Z

Chemical Name:

Benzenepropanoic acid, α-bromo-

CAS Number:

16503-53-0

Molecular Formula:

C9H9BrO2

Molecular Weight:

229.0706

MDL Number:

MFCD00461796

IUPAC Name:

2-bromo-3-phenylpropanoic acid

InChI:

InChI=1S/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)

InChI Key:

WDRSCFNERFONKU-UHFFFAOYSA-N

SMILES:

BrC(C(=O)O)Cc1ccccc1

Properties

Complexity:

153

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

227.979g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

229.073g/mol

Monoisotopic Mass:

227.979g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
Regioselective synthesis of a glycomimetic trisaccharide of Sialyl Lewis (sLex).	Carbohydrate research 20090217
Crystallization-induced chiral inversion as the key step for synthesis of (S)-2-acetylthio-3-phenylpropanoic acid from l-phenylalanine.	Organic letters 20040916