4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride

C17H11Cl3O4 — CID 160876717

IUPAC4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
SMILESCC(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C9H7ClO2.C8H4Cl2O2/c1-6(11)7-2-4-8(5-3-7)9(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12/h2-5H,1H3;1-4H
InChIKeySMMLAOKYKQOPMG-UHFFFAOYSA-N
MW385.63 g/mol
LogP4.71
Rot. Bonds4

About 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride

4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride (PubChem CID 160876717) has the molecular formula C17H11Cl3O4 and a molecular weight of 385.63 g/mol. Its IUPAC name is 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
PubChem CID160876717
Molecular FormulaC17H11Cl3O4
Molecular Weight385.63 g/mol
Exact Mass383.97
IUPAC Name4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
SMILESCC(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C9H7ClO2.C8H4Cl2O2/c1-6(11)7-2-4-8(5-3-7)9(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12/h2-5H,1H3;1-4H
InChIKeySMMLAOKYKQOPMG-UHFFFAOYSA-N
XLogP4.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetylbenzoyl chloride;benzene-1,3,5-tricarbonyl chloride
CID 161034366
3-(4-carbonochloridoylbenzoyl)benzoyl chloride
CID 54548654
4-[3-(4-carbonochloridoylbenzoyl)benzoyl]benzoyl chloride
CID 88641482
(3-carbonochloridoylbenzoyl)chloranium
CID 148573269
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
4-acetylcyclohepta-2,4,6-trien-1-one
CID 45085895
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
1-(4-acetylphenyl)ethanone;methane
CID 159515104
methyl 3-acetylbenzoate
CID 15094405
(3-carbonochloridoylphenyl)azanium
CID 143753008
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
benzoyl chloride;selane
CID 174449470

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride?
The IUPAC name of 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride (CID 160876717) is 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride is CC(=O)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1.
What is the InChIKey of 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride?
The InChIKey is SMMLAOKYKQOPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2.C8H4Cl2O2/c1-6(11)7-2-4-8(5-3-7)9(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12/h2-5H,1H3;1-4H.
What are the key properties of 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride?
4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride has a molecular weight of 385.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 160876717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).