2-chloro-4-methoxybenzoic acid

C8H7ClO3 — CID 12648026

IUPAC2-chloro-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKeyIBANGHTVBPZCHF-UHFFFAOYSA-N
MW186.59 g/mol
LogP2.05
Rot. Bonds2

About 2-chloro-4-methoxybenzoic acid

2-chloro-4-methoxybenzoic acid (PubChem CID 12648026) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 2-chloro-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-methoxybenzoic acid
PubChem CID12648026
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name2-chloro-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKeyIBANGHTVBPZCHF-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 2-chloro-4-methoxybenzoic acid?
The IUPAC name of 2-chloro-4-methoxybenzoic acid (CID 12648026) is 2-chloro-4-methoxybenzoic acid.
What is the SMILES notation for 2-chloro-4-methoxybenzoic acid?
The canonical SMILES for 2-chloro-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxybenzoic acid?
The InChIKey is IBANGHTVBPZCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11).
What are the key properties of 2-chloro-4-methoxybenzoic acid?
2-chloro-4-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 2-chloro-4-methoxybenzoic acid is sourced from PubChem (CID 12648026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).