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

C9H6Cl4O2 — CID 71363977

IUPAC2-(2,4,5-trichlorophenoxy)propanoyl chloride
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Cl
InChIInChI=1S/C9H6Cl4O2/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3
InChIKeyVQKNUKBYXLCMRF-UHFFFAOYSA-N
MW287.96 g/mol
LogP4.18
Rot. Bonds3

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 Name2-(2,4,5-trichlorophenoxy)propanoyl chloride
PubChem CID71363977
Molecular FormulaC9H6Cl4O2
Molecular Weight287.96 g/mol
Exact Mass285.91
IUPAC Name2-(2,4,5-trichlorophenoxy)propanoyl chloride
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Cl
InChIInChI=1S/C9H6Cl4O2/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3
InChIKeyVQKNUKBYXLCMRF-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.96
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-(2,5-dichlorophenoxy)propanoyl chloride
CID 23469841
(2R)-2-(2,5-dichlorophenoxy)propanoyl chloride
CID 51663788
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
(2R)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832797
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
(2S)-N-(methylcarbamoyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 8764804
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287
2-hydroxyethylazanium;2-(2,4,5-trichlorophenoxy)propanoate
CID 23841

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).