methyl 2,4-dichloro-3-fluorobenzoate

C8H5Cl2FO2 — CID 121228328

IUPACmethyl 2,4-dichloro-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C8H5Cl2FO2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3
InChIKeyXXQCEIDMMAQXAF-UHFFFAOYSA-N
MW223.03 g/mol
LogP2.92
Rot. Bonds1

About methyl 2,4-dichloro-3-fluorobenzoate

methyl 2,4-dichloro-3-fluorobenzoate (PubChem CID 121228328) has the molecular formula C8H5Cl2FO2 and a molecular weight of 223.03 g/mol. Its IUPAC name is methyl 2,4-dichloro-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-3-fluorobenzoate
PubChem CID121228328
Molecular FormulaC8H5Cl2FO2
Molecular Weight223.03 g/mol
Exact Mass221.97
IUPAC Namemethyl 2,4-dichloro-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C8H5Cl2FO2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3
InChIKeyXXQCEIDMMAQXAF-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.03
LogP ≤ 52.92
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

methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
CID 23265812
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-3-fluorobenzoate?
The IUPAC name of methyl 2,4-dichloro-3-fluorobenzoate (CID 121228328) is methyl 2,4-dichloro-3-fluorobenzoate.
What is the SMILES notation for methyl 2,4-dichloro-3-fluorobenzoate?
The canonical SMILES for methyl 2,4-dichloro-3-fluorobenzoate is COC(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of methyl 2,4-dichloro-3-fluorobenzoate?
The InChIKey is XXQCEIDMMAQXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3.
What are the key properties of methyl 2,4-dichloro-3-fluorobenzoate?
methyl 2,4-dichloro-3-fluorobenzoate has a molecular weight of 223.03 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-3-fluorobenzoate is sourced from PubChem (CID 121228328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).