ethyl 2-bromoacetate

C4H7BrO2 — CID 11469294

IUPACethyl 2-bromoacetate
SMILESCCO[13C](=O)CBr
InChIInChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i4+1
InChIKeyPQJJJMRNHATNKG-AZXPZELESA-N
MW167.99 g/mol
LogP0.94
Rot. Bonds2

About ethyl 2-bromoacetate

ethyl 2-bromoacetate (PubChem CID 11469294) has the molecular formula C4H7BrO2 and a molecular weight of 167.99 g/mol. Its IUPAC name is ethyl 2-bromoacetate.

Molecular Properties

Compound Nameethyl 2-bromoacetate
PubChem CID11469294
Molecular FormulaC4H7BrO2
Molecular Weight167.99 g/mol
Exact Mass166.97
IUPAC Nameethyl 2-bromoacetate
SMILESCCO[13C](=O)CBr
InChIInChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i4+1
InChIKeyPQJJJMRNHATNKG-AZXPZELESA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.99
LogP ≤ 50.94
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 bromoacetate
CID 7748
Ethyl 2-bromopropionate
CID 79040
Methyl bromoacetate
CID 60984
1-Acetoxy-2-bromoethane
CID 13564
Ethyl dibromoacetate
CID 69237
Ethanol, 1,2-dibromo-, 1-acetate
CID 32381
Isopropyl bromoacetate
CID 121593
Butyl bromoacetate
CID 87883
Acetic acid, bromo-, propyl ester
CID 141981
2-Methylpropyl 2-bromoacetate
CID 521906
Ethyl tribromoacetate
CID 521909
Acetic acid, 2-bromo-2-fluoro-, ethyl ester
CID 2733407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate?
The IUPAC name of ethyl 2-bromoacetate (CID 11469294) is ethyl 2-bromoacetate.
What is the SMILES notation for ethyl 2-bromoacetate?
The canonical SMILES for ethyl 2-bromoacetate is CCO[13C](=O)CBr.
What is the InChIKey of ethyl 2-bromoacetate?
The InChIKey is PQJJJMRNHATNKG-AZXPZELESA-N. The full InChI is InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i4+1.
What are the key properties of ethyl 2-bromoacetate?
ethyl 2-bromoacetate has a molecular weight of 167.99 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromoacetate is sourced from PubChem (CID 11469294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).