2-(4-bromophenyl)propanoic acid

C9H9BrO2 — CID 521441

IUPAC2-(4-bromophenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
InChIKeyPFDBEACWLCHWRZ-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.64
Rot. Bonds2

About 2-(4-bromophenyl)propanoic acid

2-(4-bromophenyl)propanoic acid (PubChem CID 521441) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)propanoic acid
PubChem CID521441
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name2-(4-bromophenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
InChIKeyPFDBEACWLCHWRZ-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Ibuprofen, (-)-
CID 114864
2-Phenylbutyric Acid
CID 7012
Benzeneacetic acid, 4-bromo-
CID 74654
Butibufen
CID 41643
3-Methyl-2-phenylbutanoic acid
CID 19024
2-Bromophenylacetic acid
CID 87754
3-(4-Bromophenyl)propionic acid
CID 2735609
2-Phenylpropionic acid, (-)-
CID 446626
2-Phenylpropionic acid, (+)-
CID 2724622

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)propanoic acid?
The IUPAC name of 2-(4-bromophenyl)propanoic acid (CID 521441) is 2-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)propanoic acid is CC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)propanoic acid?
The InChIKey is PFDBEACWLCHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(4-bromophenyl)propanoic acid?
2-(4-bromophenyl)propanoic acid has a molecular weight of 229.07 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 521441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).