4-bromobenzoic acid

C7H5BrO2 — CID 11464

IUPAC4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1
InChIInChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyTUXYZHVUPGXXQG-UHFFFAOYSA-N
MW201.02 g/mol
LogP2.15
Rot. Bonds1

About 4-bromobenzoic acid

4-bromobenzoic acid (PubChem CID 11464) has the molecular formula C7H5BrO2 and a molecular weight of 201.02 g/mol. Its IUPAC name is 4-bromobenzoic acid.

Molecular Properties

Compound Name4-bromobenzoic acid
PubChem CID11464
Molecular FormulaC7H5BrO2
Molecular Weight201.02 g/mol
Exact Mass199.95
IUPAC Name4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1
InChIInChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyTUXYZHVUPGXXQG-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid?
The IUPAC name of 4-bromobenzoic acid (CID 11464) is 4-bromobenzoic acid.
What is the SMILES notation for 4-bromobenzoic acid?
The canonical SMILES for 4-bromobenzoic acid is O=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzoic acid?
The InChIKey is TUXYZHVUPGXXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 4-bromobenzoic acid?
4-bromobenzoic acid has a molecular weight of 201.02 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzoic acid is sourced from PubChem (CID 11464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).