ethyl 4-bromobenzoate

C9H9BrO2 — CID 22043

IUPACethyl 4-bromobenzoate
SMILESCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKeyXZIAFENWXIQIKR-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.63
Rot. Bonds2

About ethyl 4-bromobenzoate

ethyl 4-bromobenzoate (PubChem CID 22043) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is ethyl 4-bromobenzoate.

Molecular Properties

Compound Nameethyl 4-bromobenzoate
PubChem CID22043
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Nameethyl 4-bromobenzoate
SMILESCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKeyXZIAFENWXIQIKR-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromobenzoate?
The IUPAC name of ethyl 4-bromobenzoate (CID 22043) is ethyl 4-bromobenzoate.
What is the SMILES notation for ethyl 4-bromobenzoate?
The canonical SMILES for ethyl 4-bromobenzoate is CCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-bromobenzoate?
The InChIKey is XZIAFENWXIQIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-bromobenzoate?
ethyl 4-bromobenzoate has a molecular weight of 229.07 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromobenzoate is sourced from PubChem (CID 22043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).