2-(2-bromoethyl)benzaldehyde

C9H9BrO — CID 10656207

IUPAC2-(2-bromoethyl)benzaldehyde
SMILESO=Cc1ccccc1CCBr
InChIInChI=1S/C9H9BrO/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4,7H,5-6H2
InChIKeyPHDOYZATHWYOJK-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.44
Rot. Bonds3

About 2-(2-bromoethyl)benzaldehyde

2-(2-bromoethyl)benzaldehyde (PubChem CID 10656207) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-(2-bromoethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-bromoethyl)benzaldehyde
PubChem CID10656207
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-(2-bromoethyl)benzaldehyde
SMILESO=Cc1ccccc1CCBr
InChIInChI=1S/C9H9BrO/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4,7H,5-6H2
InChIKeyPHDOYZATHWYOJK-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)benzaldehyde?
The IUPAC name of 2-(2-bromoethyl)benzaldehyde (CID 10656207) is 2-(2-bromoethyl)benzaldehyde.
What is the SMILES notation for 2-(2-bromoethyl)benzaldehyde?
The canonical SMILES for 2-(2-bromoethyl)benzaldehyde is O=Cc1ccccc1CCBr.
What is the InChIKey of 2-(2-bromoethyl)benzaldehyde?
The InChIKey is PHDOYZATHWYOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4,7H,5-6H2.
What are the key properties of 2-(2-bromoethyl)benzaldehyde?
2-(2-bromoethyl)benzaldehyde has a molecular weight of 213.07 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)benzaldehyde is sourced from PubChem (CID 10656207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).