3,4-dichlorobenzoic acid

C7H4Cl2O2 — CID 5817

IUPAC3,4-dichlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKeyVPHHJAOJUJHJKD-UHFFFAOYSA-N
MW191.01 g/mol
LogP2.69
Rot. Bonds1

About 3,4-dichlorobenzoic acid

3,4-dichlorobenzoic acid (PubChem CID 5817) has the molecular formula C7H4Cl2O2 and a molecular weight of 191.01 g/mol. Its IUPAC name is 3,4-dichlorobenzoic acid.

Molecular Properties

Compound Name3,4-dichlorobenzoic acid
PubChem CID5817
Molecular FormulaC7H4Cl2O2
Molecular Weight191.01 g/mol
Exact Mass189.96
IUPAC Name3,4-dichlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKeyVPHHJAOJUJHJKD-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.01
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorobenzoic acid?
The IUPAC name of 3,4-dichlorobenzoic acid (CID 5817) is 3,4-dichlorobenzoic acid.
What is the SMILES notation for 3,4-dichlorobenzoic acid?
The canonical SMILES for 3,4-dichlorobenzoic acid is O=C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichlorobenzoic acid?
The InChIKey is VPHHJAOJUJHJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11).
What are the key properties of 3,4-dichlorobenzoic acid?
3,4-dichlorobenzoic acid has a molecular weight of 191.01 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobenzoic acid is sourced from PubChem (CID 5817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).