3-oxo-2-phenylbutanoyl chloride

C10H9ClO2 — CID 141413709

IUPAC3-oxo-2-phenylbutanoyl chloride
SMILESCC(=O)C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C10H9ClO2/c1-7(12)9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyFUTQZFLRDHHYQE-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.12
Rot. Bonds3

About 3-oxo-2-phenylbutanoyl chloride

3-oxo-2-phenylbutanoyl chloride (PubChem CID 141413709) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-oxo-2-phenylbutanoyl chloride.

Molecular Properties

Compound Name3-oxo-2-phenylbutanoyl chloride
PubChem CID141413709
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-oxo-2-phenylbutanoyl chloride
SMILESCC(=O)C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C10H9ClO2/c1-7(12)9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyFUTQZFLRDHHYQE-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.12
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

methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
fluoro 3-oxo-2-phenylbutanoate
CID 175606788
acetyl 3-oxo-2-phenylbutanoate
CID 174449027
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
dimethyl-(2-oxo-1-phenylpropyl)sulfanium
CID 58905989
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
1-iodo-1-phenylpropan-2-one
CID 11322912
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
3-oxo-2-(3-phenylphenyl)butanoic acid
CID 139972260
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenylbutanoyl chloride?
The IUPAC name of 3-oxo-2-phenylbutanoyl chloride (CID 141413709) is 3-oxo-2-phenylbutanoyl chloride.
What is the SMILES notation for 3-oxo-2-phenylbutanoyl chloride?
The canonical SMILES for 3-oxo-2-phenylbutanoyl chloride is CC(=O)C(C(=O)Cl)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenylbutanoyl chloride?
The InChIKey is FUTQZFLRDHHYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7(12)9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 3-oxo-2-phenylbutanoyl chloride?
3-oxo-2-phenylbutanoyl chloride has a molecular weight of 196.63 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenylbutanoyl chloride is sourced from PubChem (CID 141413709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).