methyl 3-chloro-5-fluoro-4-formylbenzoate

C9H6ClFO3 — CID 170315279

IUPACmethyl 3-chloro-5-fluoro-4-formylbenzoate
SMILESCOC(=O)c1cc(F)c(C=O)c(Cl)c1
InChIInChI=1S/C9H6ClFO3/c1-14-9(13)5-2-7(10)6(4-12)8(11)3-5/h2-4H,1H3
InChIKeyLYLCHKCVZLVVCZ-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.08
Rot. Bonds2

About methyl 3-chloro-5-fluoro-4-formylbenzoate

methyl 3-chloro-5-fluoro-4-formylbenzoate (PubChem CID 170315279) has the molecular formula C9H6ClFO3 and a molecular weight of 216.59 g/mol. Its IUPAC name is methyl 3-chloro-5-fluoro-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-fluoro-4-formylbenzoate
PubChem CID170315279
Molecular FormulaC9H6ClFO3
Molecular Weight216.59 g/mol
Exact Mass216.00
IUPAC Namemethyl 3-chloro-5-fluoro-4-formylbenzoate
SMILESCOC(=O)c1cc(F)c(C=O)c(Cl)c1
InChIInChI=1S/C9H6ClFO3/c1-14-9(13)5-2-7(10)6(4-12)8(11)3-5/h2-4H,1H3
InChIKeyLYLCHKCVZLVVCZ-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,5-difluoro-4-formylphenyl)benzoate
CID 135230825
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
2-chloro-6-fluoro-4-methylbenzaldehyde
CID 90021510
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-chloro-4-cyano-5-formylbenzoate
CID 131449655
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 3,5-difluorobenzoate
CID 2775360
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
ethyl 2-(3-chloro-5-fluoro-4-formylphenyl)acetate
CID 171005609
2-chloro-4-(dimethylamino)-6-fluorobenzaldehyde
CID 170904047

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-fluoro-4-formylbenzoate?
The IUPAC name of methyl 3-chloro-5-fluoro-4-formylbenzoate (CID 170315279) is methyl 3-chloro-5-fluoro-4-formylbenzoate.
What is the SMILES notation for methyl 3-chloro-5-fluoro-4-formylbenzoate?
The canonical SMILES for methyl 3-chloro-5-fluoro-4-formylbenzoate is COC(=O)c1cc(F)c(C=O)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-5-fluoro-4-formylbenzoate?
The InChIKey is LYLCHKCVZLVVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO3/c1-14-9(13)5-2-7(10)6(4-12)8(11)3-5/h2-4H,1H3.
What are the key properties of methyl 3-chloro-5-fluoro-4-formylbenzoate?
methyl 3-chloro-5-fluoro-4-formylbenzoate has a molecular weight of 216.59 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-fluoro-4-formylbenzoate is sourced from PubChem (CID 170315279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).