methyl 3-chloro-2,5-difluorobenzoate

C8H5ClF2O2 — CID 79018120

IUPACmethyl 3-chloro-2,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)cc(Cl)c1F
InChIInChI=1S/C8H5ClF2O2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,1H3
InChIKeyWZQGBDROCYOJDL-UHFFFAOYSA-N
MW206.57 g/mol
LogP2.40
Rot. Bonds1

About methyl 3-chloro-2,5-difluorobenzoate

methyl 3-chloro-2,5-difluorobenzoate (PubChem CID 79018120) has the molecular formula C8H5ClF2O2 and a molecular weight of 206.57 g/mol. Its IUPAC name is methyl 3-chloro-2,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2,5-difluorobenzoate
PubChem CID79018120
Molecular FormulaC8H5ClF2O2
Molecular Weight206.57 g/mol
Exact Mass205.99
IUPAC Namemethyl 3-chloro-2,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)cc(Cl)c1F
InChIInChI=1S/C8H5ClF2O2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,1H3
InChIKeyWZQGBDROCYOJDL-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.57
LogP ≤ 52.40
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

methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
CID 164891137
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2-chloro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219725
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164892417
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
methyl 5-fluoro-2-(4-fluoro-2-methoxycarbonyl-6-nitrosophenyl)-3-nitrosobenzoate
CID 89201211
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
CID 171024965

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2,5-difluorobenzoate?
The IUPAC name of methyl 3-chloro-2,5-difluorobenzoate (CID 79018120) is methyl 3-chloro-2,5-difluorobenzoate.
What is the SMILES notation for methyl 3-chloro-2,5-difluorobenzoate?
The canonical SMILES for methyl 3-chloro-2,5-difluorobenzoate is COC(=O)c1cc(F)cc(Cl)c1F.
What is the InChIKey of methyl 3-chloro-2,5-difluorobenzoate?
The InChIKey is WZQGBDROCYOJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,1H3.
What are the key properties of methyl 3-chloro-2,5-difluorobenzoate?
methyl 3-chloro-2,5-difluorobenzoate has a molecular weight of 206.57 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2,5-difluorobenzoate is sourced from PubChem (CID 79018120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).