3-chloro-2-fluoro-4-formylbenzoic acid

C8H4ClFO3 — CID 164891757

IUPAC3-chloro-2-fluoro-4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)c(F)c1Cl
InChIInChI=1S/C8H4ClFO3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3H,(H,12,13)
InChIKeyWVULKYLCWPTENV-UHFFFAOYSA-N
MW202.57 g/mol
LogP1.99
Rot. Bonds2

About 3-chloro-2-fluoro-4-formylbenzoic acid

3-chloro-2-fluoro-4-formylbenzoic acid (PubChem CID 164891757) has the molecular formula C8H4ClFO3 and a molecular weight of 202.57 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-formylbenzoic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-formylbenzoic acid
PubChem CID164891757
Molecular FormulaC8H4ClFO3
Molecular Weight202.57 g/mol
Exact Mass201.98
IUPAC Name3-chloro-2-fluoro-4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)c(F)c1Cl
InChIInChI=1S/C8H4ClFO3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3H,(H,12,13)
InChIKeyWVULKYLCWPTENV-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.57
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoroterephthalaldehyde
CID 87294341
(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 11735652
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
(2-chloro-3-fluoro-4-formylphenyl)boronic acid
CID 131676996
2-chloro-3-fluoro-4-methylsulfanylbenzaldehyde
CID 146035038
5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
CID 57052182
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
CID 163198095
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
2,4-difluoro-5-formylbenzoic acid
CID 53405251
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-formylbenzoic acid?
The IUPAC name of 3-chloro-2-fluoro-4-formylbenzoic acid (CID 164891757) is 3-chloro-2-fluoro-4-formylbenzoic acid.
What is the SMILES notation for 3-chloro-2-fluoro-4-formylbenzoic acid?
The canonical SMILES for 3-chloro-2-fluoro-4-formylbenzoic acid is O=Cc1ccc(C(=O)O)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-4-formylbenzoic acid?
The InChIKey is WVULKYLCWPTENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFO3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3H,(H,12,13).
What are the key properties of 3-chloro-2-fluoro-4-formylbenzoic acid?
3-chloro-2-fluoro-4-formylbenzoic acid has a molecular weight of 202.57 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-formylbenzoic acid is sourced from PubChem (CID 164891757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).