CAS 1878-68-8 | Benzeneacetic acid, 4-bromo- | CAS Number 1878-68-8

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1878-68-8 | Benzeneacetic acid, 4-bromo-

CAS No: 1878-68-8 Catalog No: AG002GHX MDL No:MFCD00004342

Product Description

Catalog Number:

AG002GHX

Chemical Name:

Benzeneacetic acid, 4-bromo-

CAS Number:

1878-68-8

Molecular Formula:

C8H7BrO2

Molecular Weight:

215.0440

MDL Number:

MFCD00004342

IUPAC Name:

2-(4-bromophenyl)acetic acid

InChI:

InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key:

QOWSWEBLNVACCL-UHFFFAOYSA-N

SMILES:

OC(=O)Cc1ccc(cc1)Br

EC Number:

217-523-7

NSC Number:

14358

Properties

Complexity:

139

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

213.963g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

215.046g/mol

Monoisotopic Mass:

213.963g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Diaqua-bis[2-(4-bromo-phen-yl)acetato]bis-(N,N-dimethyl-pyridin-4-amine)copper(II).	Acta crystallographica. Section E, Structure reports online 20091001