ethyl 2-chloro-3,6-difluorobenzoate

C9H7ClF2O2 — CID 46311291

IUPACethyl 2-chloro-3,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C9H7ClF2O2/c1-2-14-9(13)7-5(11)3-4-6(12)8(7)10/h3-4H,2H2,1H3
InChIKeyMPNZVNFLBJNGBX-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.79
Rot. Bonds2

About ethyl 2-chloro-3,6-difluorobenzoate

ethyl 2-chloro-3,6-difluorobenzoate (PubChem CID 46311291) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is ethyl 2-chloro-3,6-difluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-3,6-difluorobenzoate
PubChem CID46311291
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Nameethyl 2-chloro-3,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C9H7ClF2O2/c1-2-14-9(13)7-5(11)3-4-6(12)8(7)10/h3-4H,2H2,1H3
InChIKeyMPNZVNFLBJNGBX-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_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 3-chloro-2-ethoxy-6-fluorobenzoate
CID 163198213
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2-amino-5,6-dichloro-3-fluorobenzoate
CID 130486597
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3,6-difluorobenzoate?
The IUPAC name of ethyl 2-chloro-3,6-difluorobenzoate (CID 46311291) is ethyl 2-chloro-3,6-difluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-3,6-difluorobenzoate?
The canonical SMILES for ethyl 2-chloro-3,6-difluorobenzoate is CCOC(=O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of ethyl 2-chloro-3,6-difluorobenzoate?
The InChIKey is MPNZVNFLBJNGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c1-2-14-9(13)7-5(11)3-4-6(12)8(7)10/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-3,6-difluorobenzoate?
ethyl 2-chloro-3,6-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 2-chloro-3,6-difluorobenzoate is sourced from PubChem (CID 46311291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).