methyl 2-chloro-6-fluoro-3-formylbenzoate

C9H6ClFO3 — CID 46941354

IUPACmethyl 2-chloro-6-fluoro-3-formylbenzoate
SMILESCOC(=O)c1c(F)ccc(C=O)c1Cl
InChIInChI=1S/C9H6ClFO3/c1-14-9(13)7-6(11)3-2-5(4-12)8(7)10/h2-4H,1H3
InChIKeyZXXAAKPHNLHRRL-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-chloro-6-fluoro-3-formylbenzoate

methyl 2-chloro-6-fluoro-3-formylbenzoate (PubChem CID 46941354) has the molecular formula C9H6ClFO3 and a molecular weight of 216.59 g/mol. Its IUPAC name is methyl 2-chloro-6-fluoro-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-fluoro-3-formylbenzoate
PubChem CID46941354
Molecular FormulaC9H6ClFO3
Molecular Weight216.59 g/mol
Exact Mass216.00
IUPAC Namemethyl 2-chloro-6-fluoro-3-formylbenzoate
SMILESCOC(=O)c1c(F)ccc(C=O)c1Cl
InChIInChI=1S/C9H6ClFO3/c1-14-9(13)7-6(11)3-2-5(4-12)8(7)10/h2-4H,1H3
InChIKeyZXXAAKPHNLHRRL-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

dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
CID 114844655
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
3-acetyl-2-chloro-4-methylbenzaldehyde
CID 171003597

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-fluoro-3-formylbenzoate?
The IUPAC name of methyl 2-chloro-6-fluoro-3-formylbenzoate (CID 46941354) is methyl 2-chloro-6-fluoro-3-formylbenzoate.
What is the SMILES notation for methyl 2-chloro-6-fluoro-3-formylbenzoate?
The canonical SMILES for methyl 2-chloro-6-fluoro-3-formylbenzoate is COC(=O)c1c(F)ccc(C=O)c1Cl.
What is the InChIKey of methyl 2-chloro-6-fluoro-3-formylbenzoate?
The InChIKey is ZXXAAKPHNLHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO3/c1-14-9(13)7-6(11)3-2-5(4-12)8(7)10/h2-4H,1H3.
What are the key properties of methyl 2-chloro-6-fluoro-3-formylbenzoate?
methyl 2-chloro-6-fluoro-3-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 2-chloro-6-fluoro-3-formylbenzoate is sourced from PubChem (CID 46941354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).