3,5-dichloro-4-methoxybenzoic acid

C8H6Cl2O3 — CID 721135

IUPAC3,5-dichloro-4-methoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyXSYZTYQXKIXPRC-UHFFFAOYSA-N
MW221.04 g/mol
LogP2.70
Rot. Bonds2

About 3,5-dichloro-4-methoxybenzoic acid

3,5-dichloro-4-methoxybenzoic acid (PubChem CID 721135) has the molecular formula C8H6Cl2O3 and a molecular weight of 221.04 g/mol. Its IUPAC name is 3,5-dichloro-4-methoxybenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-methoxybenzoic acid
PubChem CID721135
Molecular FormulaC8H6Cl2O3
Molecular Weight221.04 g/mol
Exact Mass219.97
IUPAC Name3,5-dichloro-4-methoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKeyXSYZTYQXKIXPRC-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-Dichloro-4-hydroxybenzoic acid
CID 18749
3-Chloro-4-hydroxybenzoic acid
CID 19860
Methyl 3,5-dichloro-4-hydroxybenzoate
CID 76856
3,5-Dichloro-4-hydroxybenzoic acid ethyl ester
CID 28460
Methyl 3-chloro-4-hydroxybenzoate
CID 77580
Methyl 3-chloro-p-anisate
CID 123469
3-Chloro-4-methoxybenzaldehyde
CID 78619
TM-Cooh
CID 139596043
Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester
CID 15131568
3-Chloro-p-anisic acid
CID 169982
3'-Chloro-4'-methoxyacetophenone
CID 520857
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methoxybenzoic acid?
The IUPAC name of 3,5-dichloro-4-methoxybenzoic acid (CID 721135) is 3,5-dichloro-4-methoxybenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-methoxybenzoic acid?
The canonical SMILES for 3,5-dichloro-4-methoxybenzoic acid is COc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-methoxybenzoic acid?
The InChIKey is XSYZTYQXKIXPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12).
What are the key properties of 3,5-dichloro-4-methoxybenzoic acid?
3,5-dichloro-4-methoxybenzoic acid has a molecular weight of 221.04 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-methoxybenzoic acid is sourced from PubChem (CID 721135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).