4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride

C18H10Cl4O5 — CID 161034366

IUPAC4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride
SMILESCC(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C9H3Cl3O3.C9H7ClO2/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;1-6(11)7-2-4-8(5-3-7)9(10)12/h1-3H;2-5H,1H3
InChIKeyUABBOIICRKIMAQ-UHFFFAOYSA-N
MW448.09 g/mol
LogP5.09
Rot. Bonds5

About 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride

4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride (PubChem CID 161034366) has the molecular formula C18H10Cl4O5 and a molecular weight of 448.09 g/mol. Its IUPAC name is 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride.

Molecular Properties

Compound Name4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride
PubChem CID161034366
Molecular FormulaC18H10Cl4O5
Molecular Weight448.09 g/mol
Exact Mass445.93
IUPAC Name4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride
SMILESCC(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C9H3Cl3O3.C9H7ClO2/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;1-6(11)7-2-4-8(5-3-7)9(10)12/h1-3H;2-5H,1H3
InChIKeyUABBOIICRKIMAQ-UHFFFAOYSA-N
XLogP5.09
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride?
The IUPAC name of 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride (CID 161034366) is 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride.
What is the SMILES notation for 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride?
The canonical SMILES for 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride is CC(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1.
What is the InChIKey of 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride?
The InChIKey is UABBOIICRKIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3O3.C9H7ClO2/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;1-6(11)7-2-4-8(5-3-7)9(10)12/h1-3H;2-5H,1H3.
What are the key properties of 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride?
4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride has a molecular weight of 448.09 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride is sourced from PubChem (CID 161034366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).