4-chlorobutan-2-yloxymethylbenzene

C11H15ClO — CID 13186530

IUPAC4-chlorobutan-2-yloxymethylbenzene
SMILESCC(CCCl)OCc1ccccc1
InChIInChI=1S/C11H15ClO/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyRFDFBSQVWITGTI-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.22
Rot. Bonds5

About 4-chlorobutan-2-yloxymethylbenzene

4-chlorobutan-2-yloxymethylbenzene (PubChem CID 13186530) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-chlorobutan-2-yloxymethylbenzene.

Molecular Properties

Compound Name4-chlorobutan-2-yloxymethylbenzene
PubChem CID13186530
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-chlorobutan-2-yloxymethylbenzene
SMILESCC(CCCl)OCc1ccccc1
InChIInChI=1S/C11H15ClO/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyRFDFBSQVWITGTI-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-2-yloxymethylbenzene?
The IUPAC name of 4-chlorobutan-2-yloxymethylbenzene (CID 13186530) is 4-chlorobutan-2-yloxymethylbenzene.
What is the SMILES notation for 4-chlorobutan-2-yloxymethylbenzene?
The canonical SMILES for 4-chlorobutan-2-yloxymethylbenzene is CC(CCCl)OCc1ccccc1.
What is the InChIKey of 4-chlorobutan-2-yloxymethylbenzene?
The InChIKey is RFDFBSQVWITGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 4-chlorobutan-2-yloxymethylbenzene?
4-chlorobutan-2-yloxymethylbenzene has a molecular weight of 198.69 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-2-yloxymethylbenzene is sourced from PubChem (CID 13186530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).