4-chloro-3-ethylbenzoic acid

C9H9ClO2 — CID 21412279

IUPAC4-chloro-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C9H9ClO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChIKeyFLBWHXRCPBTVTL-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.60
Rot. Bonds2

About 4-chloro-3-ethylbenzoic acid

4-chloro-3-ethylbenzoic acid (PubChem CID 21412279) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 4-chloro-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-ethylbenzoic acid
PubChem CID21412279
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name4-chloro-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C9H9ClO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChIKeyFLBWHXRCPBTVTL-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethylbenzoic acid?
The IUPAC name of 4-chloro-3-ethylbenzoic acid (CID 21412279) is 4-chloro-3-ethylbenzoic acid.
What is the SMILES notation for 4-chloro-3-ethylbenzoic acid?
The canonical SMILES for 4-chloro-3-ethylbenzoic acid is CCc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-ethylbenzoic acid?
The InChIKey is FLBWHXRCPBTVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 4-chloro-3-ethylbenzoic acid?
4-chloro-3-ethylbenzoic acid has a molecular weight of 184.62 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethylbenzoic acid is sourced from PubChem (CID 21412279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).