2-(2,4,5-trichlorophenoxy)propanoyl chloride

C₉H₆Cl₄O₂ — CID 71363977

About 2-(2,4,5-trichlorophenoxy)propanoyl chloride

2-(2,4,5-trichlorophenoxy)propanoyl chloride (PubChem CID 71363977) has the molecular formula C₉H₆Cl₄O₂ and a molecular weight of 287.96 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)propanoyl chloride.

Molecular Properties

• Compound Name: 2-(2,4,5-trichlorophenoxy)propanoyl chloride
• PubChem CID: 71363977
• Molecular Formula: C₉H₆Cl₄O₂
• Molecular Weight: 287.96 g/mol
• Exact Mass: 285.91
• IUPAC Name: 2-(2,4,5-trichlorophenoxy)propanoyl chloride
• SMILES: CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Cl
• InChI: InChI=1S/C9H6Cl4O2/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3
• InChIKey: VQKNUKBYXLCMRF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.96
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)propanoyl chloride?

The IUPAC name of 2-(2,4,5-trichlorophenoxy)propanoyl chloride (CID 71363977) is 2-(2,4,5-trichlorophenoxy)propanoyl chloride.

What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)propanoyl chloride?

The canonical SMILES for 2-(2,4,5-trichlorophenoxy)propanoyl chloride is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Cl.

What is the InChIKey of 2-(2,4,5-trichlorophenoxy)propanoyl chloride?

The InChIKey is VQKNUKBYXLCMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4O2/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3.

What are the key properties of 2-(2,4,5-trichlorophenoxy)propanoyl chloride?

2-(2,4,5-trichlorophenoxy)propanoyl chloride has a molecular weight of 287.96 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4,5-trichlorophenoxy)propanoyl chloride is sourced from PubChem (CID 71363977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71363977 — identifiers, structure, computed properties (public domain)

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