4-chloro-3-methoxybenzoic acid

C8H7ClO3 — CID 2063378

IUPAC4-chloro-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyOXUUNDMDOOXPKY-UHFFFAOYSA-N
MW186.59 g/mol
LogP2.05
Rot. Bonds2

About 4-chloro-3-methoxybenzoic acid

4-chloro-3-methoxybenzoic acid (PubChem CID 2063378) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 4-chloro-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-3-methoxybenzoic acid
PubChem CID2063378
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name4-chloro-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyOXUUNDMDOOXPKY-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxybenzoic acid?
The IUPAC name of 4-chloro-3-methoxybenzoic acid (CID 2063378) is 4-chloro-3-methoxybenzoic acid.
What is the SMILES notation for 4-chloro-3-methoxybenzoic acid?
The canonical SMILES for 4-chloro-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxybenzoic acid?
The InChIKey is OXUUNDMDOOXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11).
What are the key properties of 4-chloro-3-methoxybenzoic acid?
4-chloro-3-methoxybenzoic acid has a molecular weight of 186.59 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxybenzoic acid is sourced from PubChem (CID 2063378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).