methyl 2-(chloromethyl)-3,5-difluorobenzoate

C9H7ClF2O2 — CID 130996500

IUPACmethyl 2-(chloromethyl)-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)cc(F)c1CCl
InChIInChI=1S/C9H7ClF2O2/c1-14-9(13)6-2-5(11)3-8(12)7(6)4-10/h2-3H,4H2,1H3
InChIKeyVQICHXNISJRNAR-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.49
Rot. Bonds2

About methyl 2-(chloromethyl)-3,5-difluorobenzoate

methyl 2-(chloromethyl)-3,5-difluorobenzoate (PubChem CID 130996500) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3,5-difluorobenzoate
PubChem CID130996500
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Namemethyl 2-(chloromethyl)-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)cc(F)c1CCl
InChIInChI=1S/C9H7ClF2O2/c1-14-9(13)6-2-5(11)3-8(12)7(6)4-10/h2-3H,4H2,1H3
InChIKeyVQICHXNISJRNAR-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
CID 171024965
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate
CID 171019313
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3,5-difluorobenzoate?
The IUPAC name of methyl 2-(chloromethyl)-3,5-difluorobenzoate (CID 130996500) is methyl 2-(chloromethyl)-3,5-difluorobenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3,5-difluorobenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-3,5-difluorobenzoate is COC(=O)c1cc(F)cc(F)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3,5-difluorobenzoate?
The InChIKey is VQICHXNISJRNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c1-14-9(13)6-2-5(11)3-8(12)7(6)4-10/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3,5-difluorobenzoate?
methyl 2-(chloromethyl)-3,5-difluorobenzoate has a molecular weight of 220.60 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3,5-difluorobenzoate is sourced from PubChem (CID 130996500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).