3,5-dichloro-4-methylbenzoic acid

C8H6Cl2O2 — CID 18533234

IUPAC3,5-dichloro-4-methylbenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C8H6Cl2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKeyGBEJAEMDMASLJL-UHFFFAOYSA-N
MW205.04 g/mol
LogP3.00
Rot. Bonds1

About 3,5-dichloro-4-methylbenzoic acid

3,5-dichloro-4-methylbenzoic acid (PubChem CID 18533234) has the molecular formula C8H6Cl2O2 and a molecular weight of 205.04 g/mol. Its IUPAC name is 3,5-dichloro-4-methylbenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-methylbenzoic acid
PubChem CID18533234
Molecular FormulaC8H6Cl2O2
Molecular Weight205.04 g/mol
Exact Mass203.97
IUPAC Name3,5-dichloro-4-methylbenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C8H6Cl2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKeyGBEJAEMDMASLJL-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Chlorobenzoic Acid
CID 6318
2-Chlorobenzoic Acid
CID 8374
3,5-Dichlorobenzoic acid
CID 5811
3-Chlorobenzoic Acid
CID 447
m-Chloroperbenzoic acid
CID 70297
2,3,6-Trichlorobenzoic acid
CID 5759
2,6-Dichlorobenzoic acid
CID 5758
2,4-Dichlorobenzoic Acid
CID 5787
2,5-Dichlorobenzoic acid
CID 5784
3,4-Dichlorobenzoic acid
CID 5817
2,3-Dichlorobenzoic acid
CID 5765
3-Chloro-2-methylbenzoic acid
CID 82010

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methylbenzoic acid?
The IUPAC name of 3,5-dichloro-4-methylbenzoic acid (CID 18533234) is 3,5-dichloro-4-methylbenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-methylbenzoic acid?
The canonical SMILES for 3,5-dichloro-4-methylbenzoic acid is Cc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-methylbenzoic acid?
The InChIKey is GBEJAEMDMASLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12).
What are the key properties of 3,5-dichloro-4-methylbenzoic acid?
3,5-dichloro-4-methylbenzoic acid has a molecular weight of 205.04 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-methylbenzoic acid is sourced from PubChem (CID 18533234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).