3-Chloro-2-fluorobenzoic acid

C7H4ClFO2 — CID 302931

IUPAC3-chloro-2-fluorobenzoic acid
SMILESC1=CC(=C(C(=C1)Cl)F)C(=O)O
InChIInChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKeyFCSSYEWURMTUSM-UHFFFAOYSA-N
MW174.55 g/mol
LogP2.20
Rot. Bonds1

About 3-Chloro-2-fluorobenzoic acid

3-Chloro-2-fluorobenzoic acid (PubChem CID 302931) has the molecular formula C7H4ClFO2 and a molecular weight of 174.55 g/mol. Its IUPAC name is 3-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-Chloro-2-fluorobenzoic acid
PubChem CID302931
Molecular FormulaC7H4ClFO2
Molecular Weight174.55 g/mol
Exact Mass173.99
IUPAC Name3-chloro-2-fluorobenzoic acid
SMILESC1=CC(=C(C(=C1)Cl)F)C(=O)O
InChIInChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKeyFCSSYEWURMTUSM-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity163

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-Chloro-2-fluorobenzoic acid?
The IUPAC name of 3-Chloro-2-fluorobenzoic acid (CID 302931) is 3-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 3-Chloro-2-fluorobenzoic acid?
The canonical SMILES for 3-Chloro-2-fluorobenzoic acid is C1=CC(=C(C(=C1)Cl)F)C(=O)O.
What is the InChIKey of 3-Chloro-2-fluorobenzoic acid?
The InChIKey is FCSSYEWURMTUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11).
What are the key properties of 3-Chloro-2-fluorobenzoic acid?
3-Chloro-2-fluorobenzoic acid has a molecular weight of 174.55 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Chloro-2-fluorobenzoic acid is sourced from PubChem (CID 302931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).