3-chloro-4-fluorobenzoic acid

C7H4ClFO2 — CID 520989

IUPAC3-chloro-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
InChIKeyPKTSBFXIHLYGEY-UHFFFAOYSA-N
MW174.56 g/mol
LogP2.18
Rot. Bonds1

About 3-chloro-4-fluorobenzoic acid

3-chloro-4-fluorobenzoic acid (PubChem CID 520989) has the molecular formula C7H4ClFO2 and a molecular weight of 174.56 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-4-fluorobenzoic acid
PubChem CID520989
Molecular FormulaC7H4ClFO2
Molecular Weight174.56 g/mol
Exact Mass173.99
IUPAC Name3-chloro-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
InChIKeyPKTSBFXIHLYGEY-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.56
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzoic acid?
The IUPAC name of 3-chloro-4-fluorobenzoic acid (CID 520989) is 3-chloro-4-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-4-fluorobenzoic acid?
The canonical SMILES for 3-chloro-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluorobenzoic acid?
The InChIKey is PKTSBFXIHLYGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11).
What are the key properties of 3-chloro-4-fluorobenzoic acid?
3-chloro-4-fluorobenzoic acid has a molecular weight of 174.56 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorobenzoic acid is sourced from PubChem (CID 520989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).