CAS 1643-30-7 | Benzenepropanoic acid, 4-bromo- | CAS Number 1643-30-7

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1643-30-7 | Benzenepropanoic acid, 4-bromo-

CAS No: 1643-30-7 Catalog No: AG001URO MDL No:MFCD01310793

Product Description

Catalog Number:

AG001URO

Chemical Name:

Benzenepropanoic acid, 4-bromo-

CAS Number:

1643-30-7

Molecular Formula:

C9H9BrO2

Molecular Weight:

229.0706

MDL Number:

MFCD01310793

IUPAC Name:

3-(4-bromophenyl)propanoic acid

InChI:

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

InChI Key:

NCSTWHYWOVZDOC-UHFFFAOYSA-N

SMILES:

OC(=O)CCc1ccc(cc1)Br

Properties

Complexity:

151

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:

2.2

Literature

Title	Journal
Cyclopentane-1,3-dione: a novel isostere for the carboxylic acid functional group. Application to the design of potent thromboxane (A2) receptor antagonists.	Journal of medicinal chemistry 20111013
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
A rapid and efficient Sonogashira protocol and improved synthesis of free fatty acid 1 (FFA1) receptor agonists.	The Journal of organic chemistry 20100219