ethyl 4-(2-bromoethyl)-2-chlorobenzoate

C11H12BrClO2 — CID 174282952

IUPACethyl 4-(2-bromoethyl)-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(CCBr)cc1Cl
InChIInChI=1S/C11H12BrClO2/c1-2-15-11(14)9-4-3-8(5-6-12)7-10(9)13/h3-4,7H,2,5-6H2,1H3
InChIKeyWVVIKRBSHBZHJL-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.45
Rot. Bonds4

About ethyl 4-(2-bromoethyl)-2-chlorobenzoate

ethyl 4-(2-bromoethyl)-2-chlorobenzoate (PubChem CID 174282952) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is ethyl 4-(2-bromoethyl)-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-bromoethyl)-2-chlorobenzoate
PubChem CID174282952
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Nameethyl 4-(2-bromoethyl)-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(CCBr)cc1Cl
InChIInChI=1S/C11H12BrClO2/c1-2-15-11(14)9-4-3-8(5-6-12)7-10(9)13/h3-4,7H,2,5-6H2,1H3
InChIKeyWVVIKRBSHBZHJL-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.45
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 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445
ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
5-(2-bromoethyl)-2-chlorobenzamide
CID 57248047
bromo 4-(2-bromoethyl)-2-methylbenzoate
CID 174619261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromoethyl)-2-chlorobenzoate?
The IUPAC name of ethyl 4-(2-bromoethyl)-2-chlorobenzoate (CID 174282952) is ethyl 4-(2-bromoethyl)-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-(2-bromoethyl)-2-chlorobenzoate?
The canonical SMILES for ethyl 4-(2-bromoethyl)-2-chlorobenzoate is CCOC(=O)c1ccc(CCBr)cc1Cl.
What is the InChIKey of ethyl 4-(2-bromoethyl)-2-chlorobenzoate?
The InChIKey is WVVIKRBSHBZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-2-15-11(14)9-4-3-8(5-6-12)7-10(9)13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 4-(2-bromoethyl)-2-chlorobenzoate?
ethyl 4-(2-bromoethyl)-2-chlorobenzoate has a molecular weight of 291.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromoethyl)-2-chlorobenzoate is sourced from PubChem (CID 174282952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).