Phenylacetic acid

C₈H₈O₂ — CID 999

About Phenylacetic acid

Phenylacetic acid (PubChem CID 999) has the molecular formula C₈H₈O₂ and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-phenylacetic acid.

Molecular Properties

• Compound Name: Phenylacetic acid
• PubChem CID: 999
• Molecular Formula: C₈H₈O₂
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.05
• IUPAC Name: 2-phenylacetic acid
• SMILES: O=C(O)Cc1ccccc1
• InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	136.15
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Phenylacetic acid?

The IUPAC name of Phenylacetic acid (CID 999) is 2-phenylacetic acid.

What is the SMILES notation for Phenylacetic acid?

The canonical SMILES for Phenylacetic acid is O=C(O)Cc1ccccc1.

What is the InChIKey of Phenylacetic acid?

The InChIKey is WLJVXDMOQOGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10).

What are the key properties of Phenylacetic acid?

Phenylacetic acid has a molecular weight of 136.15 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Phenylacetic acid is sourced from PubChem (CID 999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 999 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4624 — approved-drug record (CC BY-SA 4.0)

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