4-chlorobenzoic acid

C7H5ClO2 — CID 6318

IUPAC4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyXRHGYUZYPHTUJZ-UHFFFAOYSA-N
MW156.57 g/mol
LogP2.04
Rot. Bonds1

About 4-chlorobenzoic acid

4-chlorobenzoic acid (PubChem CID 6318) has the molecular formula C7H5ClO2 and a molecular weight of 156.57 g/mol. Its IUPAC name is 4-chlorobenzoic acid.

Molecular Properties

Compound Name4-chlorobenzoic acid
PubChem CID6318
Molecular FormulaC7H5ClO2
Molecular Weight156.57 g/mol
Exact Mass156.00
IUPAC Name4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyXRHGYUZYPHTUJZ-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzoic Acid
CID 243
2-Chlorobenzoic Acid
CID 8374
3-Chlorobenzoic Acid
CID 447
m-Chloroperbenzoic acid
CID 70297
p-(Chloromercuri)benzoic acid
CID 1730
4-Iodobenzoic acid
CID 12085
(4-Chlorophenyl)acetic acid
CID 15880
2,6-Dichlorobenzoic acid
CID 5758
3,5-Dichlorobenzoic acid
CID 5811
2,4-Dichlorobenzoic Acid
CID 5787
2,5-Dichlorobenzoic acid
CID 5784
3,4-Dichlorobenzoic acid
CID 5817

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid?
The IUPAC name of 4-chlorobenzoic acid (CID 6318) is 4-chlorobenzoic acid.
What is the SMILES notation for 4-chlorobenzoic acid?
The canonical SMILES for 4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid?
The InChIKey is XRHGYUZYPHTUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 4-chlorobenzoic acid?
4-chlorobenzoic acid has a molecular weight of 156.57 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid is sourced from PubChem (CID 6318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).