4-propan-2-ylbenzoyl chloride

C10H11ClO — CID 2759486

IUPAC4-propan-2-ylbenzoyl chloride
SMILESCC(C)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C10H11ClO/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKeyLBSYWDTVBUZMCM-UHFFFAOYSA-N
MW182.65 g/mol
LogP3.19
Rot. Bonds2

About 4-propan-2-ylbenzoyl chloride

4-propan-2-ylbenzoyl chloride (PubChem CID 2759486) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 4-propan-2-ylbenzoyl chloride.

Molecular Properties

Compound Name4-propan-2-ylbenzoyl chloride
PubChem CID2759486
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name4-propan-2-ylbenzoyl chloride
SMILESCC(C)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C10H11ClO/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
InChIKeyLBSYWDTVBUZMCM-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 53.19
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 4-propan-2-ylbenzoyl chloride?
The IUPAC name of 4-propan-2-ylbenzoyl chloride (CID 2759486) is 4-propan-2-ylbenzoyl chloride.
What is the SMILES notation for 4-propan-2-ylbenzoyl chloride?
The canonical SMILES for 4-propan-2-ylbenzoyl chloride is CC(C)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-propan-2-ylbenzoyl chloride?
The InChIKey is LBSYWDTVBUZMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3.
What are the key properties of 4-propan-2-ylbenzoyl chloride?
4-propan-2-ylbenzoyl chloride has a molecular weight of 182.65 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylbenzoyl chloride is sourced from PubChem (CID 2759486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).