2-chloro-3,6-difluorobenzoic acid

C7H3ClF2O2 — CID 2773530

IUPAC2-chloro-3,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C7H3ClF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)
InChIKeyCOWJYTLVSFKOPM-UHFFFAOYSA-N
MW192.55 g/mol
LogP2.32
Rot. Bonds1

About 2-chloro-3,6-difluorobenzoic acid

2-chloro-3,6-difluorobenzoic acid (PubChem CID 2773530) has the molecular formula C7H3ClF2O2 and a molecular weight of 192.55 g/mol. Its IUPAC name is 2-chloro-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-3,6-difluorobenzoic acid
PubChem CID2773530
Molecular FormulaC7H3ClF2O2
Molecular Weight192.55 g/mol
Exact Mass191.98
IUPAC Name2-chloro-3,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C7H3ClF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)
InChIKeyCOWJYTLVSFKOPM-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-difluorobenzoic acid?
The IUPAC name of 2-chloro-3,6-difluorobenzoic acid (CID 2773530) is 2-chloro-3,6-difluorobenzoic acid.
What is the SMILES notation for 2-chloro-3,6-difluorobenzoic acid?
The canonical SMILES for 2-chloro-3,6-difluorobenzoic acid is O=C(O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-3,6-difluorobenzoic acid?
The InChIKey is COWJYTLVSFKOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2-chloro-3,6-difluorobenzoic acid?
2-chloro-3,6-difluorobenzoic acid has a molecular weight of 192.55 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-difluorobenzoic acid is sourced from PubChem (CID 2773530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).