2-acetyloxy-5-chlorobenzoic acid

C9H7ClO4 — CID 2820813

IUPAC2-acetyloxy-5-chlorobenzoic acid
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyCNWHHQWYXIPHGY-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.96
Rot. Bonds2

About 2-acetyloxy-5-chlorobenzoic acid

2-acetyloxy-5-chlorobenzoic acid (PubChem CID 2820813) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 2-acetyloxy-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-chlorobenzoic acid
PubChem CID2820813
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name2-acetyloxy-5-chlorobenzoic acid
SMILESCC(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyCNWHHQWYXIPHGY-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-chlorobenzoic acid?
The IUPAC name of 2-acetyloxy-5-chlorobenzoic acid (CID 2820813) is 2-acetyloxy-5-chlorobenzoic acid.
What is the SMILES notation for 2-acetyloxy-5-chlorobenzoic acid?
The canonical SMILES for 2-acetyloxy-5-chlorobenzoic acid is CC(=O)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-chlorobenzoic acid?
The InChIKey is CNWHHQWYXIPHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-5-chlorobenzoic acid?
2-acetyloxy-5-chlorobenzoic acid has a molecular weight of 214.60 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-chlorobenzoic acid is sourced from PubChem (CID 2820813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).