2-[4-(bromomethyl)phenyl]oxirane

C9H9BrO — CID 91343317

IUPAC2-[4-(bromomethyl)phenyl]oxirane
SMILESBrCc1ccc(C2CO2)cc1
InChIInChI=1S/C9H9BrO/c10-5-7-1-3-8(4-2-7)9-6-11-9/h1-4,9H,5-6H2
InChIKeyVKDMAKFYXLRASF-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.65
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]oxirane

2-[4-(bromomethyl)phenyl]oxirane (PubChem CID 91343317) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]oxirane
PubChem CID91343317
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-[4-(bromomethyl)phenyl]oxirane
SMILESBrCc1ccc(C2CO2)cc1
InChIInChI=1S/C9H9BrO/c10-5-7-1-3-8(4-2-7)9-6-11-9/h1-4,9H,5-6H2
InChIKeyVKDMAKFYXLRASF-UHFFFAOYSA-N
XLogP2.65
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]oxirane?
The IUPAC name of 2-[4-(bromomethyl)phenyl]oxirane (CID 91343317) is 2-[4-(bromomethyl)phenyl]oxirane.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]oxirane?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]oxirane is BrCc1ccc(C2CO2)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]oxirane?
The InChIKey is VKDMAKFYXLRASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-5-7-1-3-8(4-2-7)9-6-11-9/h1-4,9H,5-6H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]oxirane?
2-[4-(bromomethyl)phenyl]oxirane has a molecular weight of 213.07 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]oxirane is sourced from PubChem (CID 91343317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).