2-[4-(2-bromoethyl)phenyl]acetaldehyde

C10H11BrO — CID 87845001

IUPAC2-[4-(2-bromoethyl)phenyl]acetaldehyde
SMILESO=CCc1ccc(CCBr)cc1
InChIInChI=1S/C10H11BrO/c11-7-5-9-1-3-10(4-2-9)6-8-12/h1-4,8H,5-7H2
InChIKeyIFQYCLFSGFEVBN-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.37
Rot. Bonds4

About 2-[4-(2-bromoethyl)phenyl]acetaldehyde

2-[4-(2-bromoethyl)phenyl]acetaldehyde (PubChem CID 87845001) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 2-[4-(2-bromoethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(2-bromoethyl)phenyl]acetaldehyde
PubChem CID87845001
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name2-[4-(2-bromoethyl)phenyl]acetaldehyde
SMILESO=CCc1ccc(CCBr)cc1
InChIInChI=1S/C10H11BrO/c11-7-5-9-1-3-10(4-2-9)6-8-12/h1-4,8H,5-7H2
InChIKeyIFQYCLFSGFEVBN-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.37
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-[4-(2-bromoethyl)phenyl]acetaldehyde?
The IUPAC name of 2-[4-(2-bromoethyl)phenyl]acetaldehyde (CID 87845001) is 2-[4-(2-bromoethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(2-bromoethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(2-bromoethyl)phenyl]acetaldehyde is O=CCc1ccc(CCBr)cc1.
What is the InChIKey of 2-[4-(2-bromoethyl)phenyl]acetaldehyde?
The InChIKey is IFQYCLFSGFEVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c11-7-5-9-1-3-10(4-2-9)6-8-12/h1-4,8H,5-7H2.
What are the key properties of 2-[4-(2-bromoethyl)phenyl]acetaldehyde?
2-[4-(2-bromoethyl)phenyl]acetaldehyde has a molecular weight of 227.10 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethyl)phenyl]acetaldehyde is sourced from PubChem (CID 87845001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).