[3-(bromomethyl)phenyl] acetate

C9H9BrO2 — CID 6422075

IUPAC[3-(bromomethyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CBr)c1
InChIInChI=1S/C9H9BrO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3
InChIKeyZWUDYGSKBLLKBW-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.51
Rot. Bonds2

About [3-(bromomethyl)phenyl] acetate

[3-(bromomethyl)phenyl] acetate (PubChem CID 6422075) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is [3-(bromomethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(bromomethyl)phenyl] acetate
PubChem CID6422075
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name[3-(bromomethyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(CBr)c1
InChIInChI=1S/C9H9BrO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3
InChIKeyZWUDYGSKBLLKBW-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)phenyl] acetate?
The IUPAC name of [3-(bromomethyl)phenyl] acetate (CID 6422075) is [3-(bromomethyl)phenyl] acetate.
What is the SMILES notation for [3-(bromomethyl)phenyl] acetate?
The canonical SMILES for [3-(bromomethyl)phenyl] acetate is CC(=O)Oc1cccc(CBr)c1.
What is the InChIKey of [3-(bromomethyl)phenyl] acetate?
The InChIKey is ZWUDYGSKBLLKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3.
What are the key properties of [3-(bromomethyl)phenyl] acetate?
[3-(bromomethyl)phenyl] acetate has a molecular weight of 229.07 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)phenyl] acetate is sourced from PubChem (CID 6422075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).