2-phenylpropanoyl chloride

C9H9ClO — CID 2760403

IUPAC2-phenylpropanoyl chloride
SMILESCC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C9H9ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyFOTITZRWZUAVPH-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.56
Rot. Bonds2

About 2-phenylpropanoyl chloride

2-phenylpropanoyl chloride (PubChem CID 2760403) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 2-phenylpropanoyl chloride.

Molecular Properties

Compound Name2-phenylpropanoyl chloride
PubChem CID2760403
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name2-phenylpropanoyl chloride
SMILESCC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C9H9ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyFOTITZRWZUAVPH-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-phenylpropanoyl chloride?
The IUPAC name of 2-phenylpropanoyl chloride (CID 2760403) is 2-phenylpropanoyl chloride.
What is the SMILES notation for 2-phenylpropanoyl chloride?
The canonical SMILES for 2-phenylpropanoyl chloride is CC(C(=O)Cl)c1ccccc1.
What is the InChIKey of 2-phenylpropanoyl chloride?
The InChIKey is FOTITZRWZUAVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-phenylpropanoyl chloride?
2-phenylpropanoyl chloride has a molecular weight of 168.62 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanoyl chloride is sourced from PubChem (CID 2760403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).