ethyl 2-[2-(2-bromoethyl)phenyl]acetate

C12H15BrO2 — CID 174487319

IUPACethyl 2-[2-(2-bromoethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1CCBr
InChIInChI=1S/C12H15BrO2/c1-2-15-12(14)9-11-6-4-3-5-10(11)7-8-13/h3-6H,2,7-9H2,1H3
InChIKeyBTQXDRHYWYTGFG-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-[2-(2-bromoethyl)phenyl]acetate

ethyl 2-[2-(2-bromoethyl)phenyl]acetate (PubChem CID 174487319) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl 2-[2-(2-bromoethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-bromoethyl)phenyl]acetate
PubChem CID174487319
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl 2-[2-(2-bromoethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1CCBr
InChIInChI=1S/C12H15BrO2/c1-2-15-12(14)9-11-6-4-3-5-10(11)7-8-13/h3-6H,2,7-9H2,1H3
InChIKeyBTQXDRHYWYTGFG-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-phenylacetate
CID 7590
1-(2-bromoethyl)-2-propylbenzene
CID 70218831
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
CID 134631902
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-bromoethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(2-bromoethyl)phenyl]acetate (CID 174487319) is ethyl 2-[2-(2-bromoethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-bromoethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(2-bromoethyl)phenyl]acetate is CCOC(=O)Cc1ccccc1CCBr.
What is the InChIKey of ethyl 2-[2-(2-bromoethyl)phenyl]acetate?
The InChIKey is BTQXDRHYWYTGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-15-12(14)9-11-6-4-3-5-10(11)7-8-13/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[2-(2-bromoethyl)phenyl]acetate?
ethyl 2-[2-(2-bromoethyl)phenyl]acetate has a molecular weight of 271.15 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-bromoethyl)phenyl]acetate is sourced from PubChem (CID 174487319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).