2-[3-(2-bromoethyl)phenyl]ethyl acetate

C12H15BrO2 — CID 174492765

IUPAC2-[3-(2-bromoethyl)phenyl]ethyl acetate
SMILESCC(=O)OCCc1cccc(CCBr)c1
InChIInChI=1S/C12H15BrO2/c1-10(14)15-8-6-12-4-2-3-11(9-12)5-7-13/h2-4,9H,5-8H2,1H3
InChIKeyOVMJIGDKRNDHDO-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.73
Rot. Bonds5

About 2-[3-(2-bromoethyl)phenyl]ethyl acetate

2-[3-(2-bromoethyl)phenyl]ethyl acetate (PubChem CID 174492765) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-[3-(2-bromoethyl)phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[3-(2-bromoethyl)phenyl]ethyl acetate
PubChem CID174492765
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-[3-(2-bromoethyl)phenyl]ethyl acetate
SMILESCC(=O)OCCc1cccc(CCBr)c1
InChIInChI=1S/C12H15BrO2/c1-10(14)15-8-6-12-4-2-3-11(9-12)5-7-13/h2-4,9H,5-8H2,1H3
InChIKeyOVMJIGDKRNDHDO-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'}

Analyze 2-[3-(2-bromoethyl)phenyl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylethyl acetate
CID 7654
acetic acid;2-phenylethyl acetate
CID 174791962
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
2-azulen-6-ylethyl acetate
CID 593065
2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate
CID 19784058
2-[3-(2-bromoethyl)phenyl]ethanol
CID 58168543
[3-(2-bromoethyl)phenyl]methanol
CID 86049063
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl acetate
CID 175552750
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
methoxymethyl 3-(2-bromoethyl)benzoate
CID 174378461
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
methyl 2-[3-(2-bromoethyl)phenoxy]propanoate
CID 89264130

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromoethyl)phenyl]ethyl acetate?
The IUPAC name of 2-[3-(2-bromoethyl)phenyl]ethyl acetate (CID 174492765) is 2-[3-(2-bromoethyl)phenyl]ethyl acetate.
What is the SMILES notation for 2-[3-(2-bromoethyl)phenyl]ethyl acetate?
The canonical SMILES for 2-[3-(2-bromoethyl)phenyl]ethyl acetate is CC(=O)OCCc1cccc(CCBr)c1.
What is the InChIKey of 2-[3-(2-bromoethyl)phenyl]ethyl acetate?
The InChIKey is OVMJIGDKRNDHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-10(14)15-8-6-12-4-2-3-11(9-12)5-7-13/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-[3-(2-bromoethyl)phenyl]ethyl acetate?
2-[3-(2-bromoethyl)phenyl]ethyl 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 2-[3-(2-bromoethyl)phenyl]ethyl acetate is sourced from PubChem (CID 174492765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).