4-phenylbutanoyl chloride

C10H11ClO — CID 11789865

IUPAC4-phenylbutanoyl chloride
SMILESO=C(Cl)CCCc1ccccc1
InChIInChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyVQDQISMDUHBUFF-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.77
Rot. Bonds4

About 4-phenylbutanoyl chloride

4-phenylbutanoyl chloride (PubChem CID 11789865) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 4-phenylbutanoyl chloride.

Molecular Properties

Compound Name4-phenylbutanoyl chloride
PubChem CID11789865
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name4-phenylbutanoyl chloride
SMILESO=C(Cl)CCCc1ccccc1
InChIInChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyVQDQISMDUHBUFF-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-phenylpropanoyl chloride
CID 90742356
5-phenylpentan-2-one
CID 16701
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
1,9-diphenylnonan-5-one
CID 23467830
4-[4-(2-methylpropyl)phenyl]butanoyl chloride
CID 93185946
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
CID 159375897
15-phenylpentadecanoic acid
CID 2737151
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658
1-(methylamino)-7-phenylheptan-4-one
CID 116555547
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutanoyl chloride?
The IUPAC name of 4-phenylbutanoyl chloride (CID 11789865) is 4-phenylbutanoyl chloride.
What is the SMILES notation for 4-phenylbutanoyl chloride?
The canonical SMILES for 4-phenylbutanoyl chloride is O=C(Cl)CCCc1ccccc1.
What is the InChIKey of 4-phenylbutanoyl chloride?
The InChIKey is VQDQISMDUHBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 4-phenylbutanoyl chloride?
4-phenylbutanoyl chloride has a molecular weight of 182.65 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutanoyl chloride is sourced from PubChem (CID 11789865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).