3,4-dibromo-5-chlorobenzoic acid

C7H3Br2ClO2 — CID 81429193

IUPAC3,4-dibromo-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Br)c(Br)c1
InChIInChI=1S/C7H3Br2ClO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKeyPOEHMXZVOAIGQH-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.56
Rot. Bonds1

About 3,4-dibromo-5-chlorobenzoic acid

3,4-dibromo-5-chlorobenzoic acid (PubChem CID 81429193) has the molecular formula C7H3Br2ClO2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3,4-dibromo-5-chlorobenzoic acid.

Molecular Properties

Compound Name3,4-dibromo-5-chlorobenzoic acid
PubChem CID81429193
Molecular FormulaC7H3Br2ClO2
Molecular Weight314.36 g/mol
Exact Mass311.82
IUPAC Name3,4-dibromo-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Br)c(Br)c1
InChIInChI=1S/C7H3Br2ClO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKeyPOEHMXZVOAIGQH-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
(4-bromo-3,5-dichlorophenyl)-piperidin-1-ylmethanone
CID 50849504
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid
CID 22887809
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
1-(4-bromo-3,5-dichlorophenyl)-2-chloroethanone
CID 171004358
5-bromo-6-chloropyridine-3-carboxylic acid;hydrazine
CID 174723335

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-chlorobenzoic acid?
The IUPAC name of 3,4-dibromo-5-chlorobenzoic acid (CID 81429193) is 3,4-dibromo-5-chlorobenzoic acid.
What is the SMILES notation for 3,4-dibromo-5-chlorobenzoic acid?
The canonical SMILES for 3,4-dibromo-5-chlorobenzoic acid is O=C(O)c1cc(Cl)c(Br)c(Br)c1.
What is the InChIKey of 3,4-dibromo-5-chlorobenzoic acid?
The InChIKey is POEHMXZVOAIGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2ClO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12).
What are the key properties of 3,4-dibromo-5-chlorobenzoic acid?
3,4-dibromo-5-chlorobenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-chlorobenzoic acid is sourced from PubChem (CID 81429193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).