ethyl 4-chloro-2,3-difluorobenzoate

C9H7ClF2O2 — CID 46311295

IUPACethyl 4-chloro-2,3-difluorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C9H7ClF2O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyLUNJFRNWYKAICW-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.79
Rot. Bonds2

About ethyl 4-chloro-2,3-difluorobenzoate

ethyl 4-chloro-2,3-difluorobenzoate (PubChem CID 46311295) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is ethyl 4-chloro-2,3-difluorobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2,3-difluorobenzoate
PubChem CID46311295
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Nameethyl 4-chloro-2,3-difluorobenzoate
SMILESCCOC(=O)c1ccc(Cl)c(F)c1F
InChIInChI=1S/C9H7ClF2O2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyLUNJFRNWYKAICW-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.79
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 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 2,3-difluoro-4-propan-2-yloxybenzoate
CID 163198291
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 3-amino-2-fluorobenzoate
CID 46311258
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,3-difluorobenzoate?
The IUPAC name of ethyl 4-chloro-2,3-difluorobenzoate (CID 46311295) is ethyl 4-chloro-2,3-difluorobenzoate.
What is the SMILES notation for ethyl 4-chloro-2,3-difluorobenzoate?
The canonical SMILES for ethyl 4-chloro-2,3-difluorobenzoate is CCOC(=O)c1ccc(Cl)c(F)c1F.
What is the InChIKey of ethyl 4-chloro-2,3-difluorobenzoate?
The InChIKey is LUNJFRNWYKAICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/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-chloro-2,3-difluorobenzoate?
ethyl 4-chloro-2,3-difluorobenzoate has a molecular weight of 220.60 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,3-difluorobenzoate is sourced from PubChem (CID 46311295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).