methyl 3-chloro-5-(difluoromethoxy)benzoate

C9H7ClF2O3 — CID 23581259

IUPACmethyl 3-chloro-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C9H7ClF2O3/c1-14-8(13)5-2-6(10)4-7(3-5)15-9(11)12/h2-4,9H,1H3
InChIKeyDJOFMOZXAHDWEI-UHFFFAOYSA-N
MW236.60 g/mol
LogP2.73
Rot. Bonds3

About methyl 3-chloro-5-(difluoromethoxy)benzoate

methyl 3-chloro-5-(difluoromethoxy)benzoate (PubChem CID 23581259) has the molecular formula C9H7ClF2O3 and a molecular weight of 236.60 g/mol. Its IUPAC name is methyl 3-chloro-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(difluoromethoxy)benzoate
PubChem CID23581259
Molecular FormulaC9H7ClF2O3
Molecular Weight236.60 g/mol
Exact Mass236.01
IUPAC Namemethyl 3-chloro-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C9H7ClF2O3/c1-14-8(13)5-2-6(10)4-7(3-5)15-9(11)12/h2-4,9H,1H3
InChIKeyDJOFMOZXAHDWEI-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.60
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(trifluoromethoxy)benzoate
CID 519012
Methyl 4-fluoro-3-methoxybenzoate
CID 592847
3-Chloro-5-methoxybenzoic acid
CID 12909341
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, sodium salt (1:1)
CID 23672269
2-Chloro-5-methoxybenzoic acid
CID 221503
3-(Trifluoromethoxy)benzoyl chloride
CID 522854
6-Chloro-2-fluoro-3-methoxybenzoic acid
CID 3856039
3-Chloro-5-(trifluoromethoxy)benzoic acid
CID 17750735
Methyl 4-chloro-3-(trifluoromethoxy)benzoate
CID 90111924
3-Methoxybenzoate
CID 3433717
Methyl 3-methoxy-2,4,5-trifluorobenzoate
CID 10656519
3-Methoxybenzoic trifluoroacetic anhydride
CID 90995674

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3-chloro-5-(difluoromethoxy)benzoate (CID 23581259) is methyl 3-chloro-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-chloro-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3-chloro-5-(difluoromethoxy)benzoate is COC(=O)c1cc(Cl)cc(OC(F)F)c1.
What is the InChIKey of methyl 3-chloro-5-(difluoromethoxy)benzoate?
The InChIKey is DJOFMOZXAHDWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O3/c1-14-8(13)5-2-6(10)4-7(3-5)15-9(11)12/h2-4,9H,1H3.
What are the key properties of methyl 3-chloro-5-(difluoromethoxy)benzoate?
methyl 3-chloro-5-(difluoromethoxy)benzoate has a molecular weight of 236.60 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 23581259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).