ethyl 4-bromo-2,3-dichlorobenzoate

C9H7BrCl2O2 — CID 163198210

IUPACethyl 4-bromo-2,3-dichlorobenzoate
SMILESCCOC(=O)c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H7BrCl2O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyVCXNZEYPUQIVPC-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.93
Rot. Bonds2

About ethyl 4-bromo-2,3-dichlorobenzoate

ethyl 4-bromo-2,3-dichlorobenzoate (PubChem CID 163198210) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is ethyl 4-bromo-2,3-dichlorobenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2,3-dichlorobenzoate
PubChem CID163198210
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Nameethyl 4-bromo-2,3-dichlorobenzoate
SMILESCCOC(=O)c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H7BrCl2O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyVCXNZEYPUQIVPC-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 3-amino-2-chloro-4-methoxybenzoate
CID 166071385
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2,3-dichlorobenzoate?
The IUPAC name of ethyl 4-bromo-2,3-dichlorobenzoate (CID 163198210) is ethyl 4-bromo-2,3-dichlorobenzoate.
What is the SMILES notation for ethyl 4-bromo-2,3-dichlorobenzoate?
The canonical SMILES for ethyl 4-bromo-2,3-dichlorobenzoate is CCOC(=O)c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of ethyl 4-bromo-2,3-dichlorobenzoate?
The InChIKey is VCXNZEYPUQIVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-bromo-2,3-dichlorobenzoate?
ethyl 4-bromo-2,3-dichlorobenzoate has a molecular weight of 297.96 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2,3-dichlorobenzoate is sourced from PubChem (CID 163198210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).