2-bromo-2-(4-chlorophenyl)acetic acid

C8H6BrClO2 — CID 10490868

IUPAC2-bromo-2-(4-chlorophenyl)acetic acid
SMILESO=C(O)C(Br)c1ccc(Cl)cc1
InChIInChI=1S/C8H6BrClO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12)
InChIKeyKKOAAWLOOHBFQP-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.86
Rot. Bonds2

About 2-bromo-2-(4-chlorophenyl)acetic acid

2-bromo-2-(4-chlorophenyl)acetic acid (PubChem CID 10490868) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 2-bromo-2-(4-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(4-chlorophenyl)acetic acid
PubChem CID10490868
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name2-bromo-2-(4-chlorophenyl)acetic acid
SMILESO=C(O)C(Br)c1ccc(Cl)cc1
InChIInChI=1S/C8H6BrClO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12)
InChIKeyKKOAAWLOOHBFQP-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-chlorophenyl)acetic acid?
The IUPAC name of 2-bromo-2-(4-chlorophenyl)acetic acid (CID 10490868) is 2-bromo-2-(4-chlorophenyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(4-chlorophenyl)acetic acid?
The canonical SMILES for 2-bromo-2-(4-chlorophenyl)acetic acid is O=C(O)C(Br)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-2-(4-chlorophenyl)acetic acid?
The InChIKey is KKOAAWLOOHBFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12).
What are the key properties of 2-bromo-2-(4-chlorophenyl)acetic acid?
2-bromo-2-(4-chlorophenyl)acetic acid has a molecular weight of 249.49 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-chlorophenyl)acetic acid is sourced from PubChem (CID 10490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).