Benzoic acid

C₇H₆O₂ — CID 243

About Benzoic acid

Benzoic acid (PubChem CID 243) has the molecular formula C₇H₆O₂ and a molecular weight of 122.12 g/mol. Its IUPAC name is benzoic acid.

Molecular Properties

• Compound Name: Benzoic acid
• PubChem CID: 243
• Molecular Formula: C₇H₆O₂
• Molecular Weight: 122.12 g/mol
• Exact Mass: 122.04
• IUPAC Name: benzoic acid
• SMILES: O=C(O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	122.12
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Benzoic acid?

The IUPAC name of Benzoic acid (CID 243) is benzoic acid.

What is the SMILES notation for Benzoic acid?

The canonical SMILES for Benzoic acid is O=C(O)c1ccccc1.

What is the InChIKey of Benzoic acid?

The InChIKey is WPYMKLBDIGXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9).

What are the key properties of Benzoic acid?

Benzoic acid has a molecular weight of 122.12 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Benzoic acid is sourced from PubChem (CID 243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 243 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4664 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.