3-(2-chlorophenyl)-3-oxopropanoyl chloride

C9H6Cl2O2 — CID 175437558

IUPAC3-(2-chlorophenyl)-3-oxopropanoyl chloride
SMILESO=C(Cl)CC(=O)c1ccccc1Cl
InChIInChI=1S/C9H6Cl2O2/c10-7-4-2-1-3-6(7)8(12)5-9(11)13/h1-4H,5H2
InChIKeyKSOOKKJHUUOPPS-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.68
Rot. Bonds3

About 3-(2-chlorophenyl)-3-oxopropanoyl chloride

3-(2-chlorophenyl)-3-oxopropanoyl chloride (PubChem CID 175437558) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-oxopropanoyl chloride.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-oxopropanoyl chloride
PubChem CID175437558
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name3-(2-chlorophenyl)-3-oxopropanoyl chloride
SMILESO=C(Cl)CC(=O)c1ccccc1Cl
InChIInChI=1S/C9H6Cl2O2/c10-7-4-2-1-3-6(7)8(12)5-9(11)13/h1-4H,5H2
InChIKeyKSOOKKJHUUOPPS-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-2-phosphanylethanone
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1-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)propane-1,3-dione
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2-anilino-1-(2-chlorophenyl)ethanone
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2-chloroacetyl chloride;1,2-dichlorobenzene
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1-(2-chlorophenyl)-2-(2,3-dichlorophenyl)ethanone
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[2-(2-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 87403648
1-(2-chlorophenyl)pent-4-yn-1-one
CID 63656903
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzamide
CID 110676330
2-bromo-1-(2-chlorophenyl)ethanone;1-(2-chlorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-oxopropanoyl chloride?
The IUPAC name of 3-(2-chlorophenyl)-3-oxopropanoyl chloride (CID 175437558) is 3-(2-chlorophenyl)-3-oxopropanoyl chloride.
What is the SMILES notation for 3-(2-chlorophenyl)-3-oxopropanoyl chloride?
The canonical SMILES for 3-(2-chlorophenyl)-3-oxopropanoyl chloride is O=C(Cl)CC(=O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-oxopropanoyl chloride?
The InChIKey is KSOOKKJHUUOPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-7-4-2-1-3-6(7)8(12)5-9(11)13/h1-4H,5H2.
What are the key properties of 3-(2-chlorophenyl)-3-oxopropanoyl chloride?
3-(2-chlorophenyl)-3-oxopropanoyl chloride has a molecular weight of 217.05 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-oxopropanoyl chloride is sourced from PubChem (CID 175437558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).