4-chloro-3-fluorobenzoic acid

C7H4ClFO2 — CID 2736536

IUPAC4-chloro-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKeyQPIBHIXKUQKNFP-UHFFFAOYSA-N
MW174.56 g/mol
LogP2.18
Rot. Bonds1

About 4-chloro-3-fluorobenzoic acid

4-chloro-3-fluorobenzoic acid (PubChem CID 2736536) has the molecular formula C7H4ClFO2 and a molecular weight of 174.56 g/mol. Its IUPAC name is 4-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-3-fluorobenzoic acid
PubChem CID2736536
Molecular FormulaC7H4ClFO2
Molecular Weight174.56 g/mol
Exact Mass173.99
IUPAC Name4-chloro-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKeyQPIBHIXKUQKNFP-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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Related Compounds

1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
4-chloro-3-fluorobenzamide;hydrochloride
CID 157022559
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
3-chloro-5-[(4-chloro-3-fluorobenzoyl)amino]benzoic acid
CID 106703565
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluorobenzoic acid?
The IUPAC name of 4-chloro-3-fluorobenzoic acid (CID 2736536) is 4-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 4-chloro-3-fluorobenzoic acid?
The canonical SMILES for 4-chloro-3-fluorobenzoic acid is O=C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluorobenzoic acid?
The InChIKey is QPIBHIXKUQKNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11).
What are the key properties of 4-chloro-3-fluorobenzoic acid?
4-chloro-3-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 4-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 2736536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).