2-[2-(bromomethyl)phenyl]ethyl propanoate

C12H15BrO2 — CID 174385398

IUPAC2-[2-(bromomethyl)phenyl]ethyl propanoate
SMILESCCC(=O)OCCc1ccccc1CBr
InChIInChI=1S/C12H15BrO2/c1-2-12(14)15-8-7-10-5-3-4-6-11(10)9-13/h3-6H,2,7-9H2,1H3
InChIKeyXXOPLCMUNZMOBQ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-(bromomethyl)phenyl]ethyl propanoate

2-[2-(bromomethyl)phenyl]ethyl propanoate (PubChem CID 174385398) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenyl]ethyl propanoate.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenyl]ethyl propanoate
PubChem CID174385398
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-[2-(bromomethyl)phenyl]ethyl propanoate
SMILESCCC(=O)OCCc1ccccc1CBr
InChIInChI=1S/C12H15BrO2/c1-2-12(14)15-8-7-10-5-3-4-6-11(10)9-13/h3-6H,2,7-9H2,1H3
InChIKeyXXOPLCMUNZMOBQ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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

2-(2-ethoxyphenyl)ethyl propanoate
CID 174910782
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
2-(1,1-diphenylpropoxy)ethyl propanoate
CID 174801671
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
2-(4-tert-butyl-2-methylphenyl)ethyl propanoate
CID 57130861
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
1-(bromomethyl)-2-(3-methoxypropyl)benzene
CID 59382353
ethane;propyl propanoate;sulfanyloxybenzene
CID 145115545
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenyl]ethyl propanoate?
The IUPAC name of 2-[2-(bromomethyl)phenyl]ethyl propanoate (CID 174385398) is 2-[2-(bromomethyl)phenyl]ethyl propanoate.
What is the SMILES notation for 2-[2-(bromomethyl)phenyl]ethyl propanoate?
The canonical SMILES for 2-[2-(bromomethyl)phenyl]ethyl propanoate is CCC(=O)OCCc1ccccc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)phenyl]ethyl propanoate?
The InChIKey is XXOPLCMUNZMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-12(14)15-8-7-10-5-3-4-6-11(10)9-13/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-[2-(bromomethyl)phenyl]ethyl propanoate?
2-[2-(bromomethyl)phenyl]ethyl propanoate has a molecular weight of 271.15 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenyl]ethyl propanoate is sourced from PubChem (CID 174385398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).