3-bromo-4-(chloromethyl)benzoic acid

C8H6BrClO2 — CID 91883093

IUPAC3-bromo-4-(chloromethyl)benzoic acid
SMILESO=C(O)c1ccc(CCl)c(Br)c1
InChIInChI=1S/C8H6BrClO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,4H2,(H,11,12)
InChIKeyCGNMRZSQTAOHCK-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.89
Rot. Bonds2

About 3-bromo-4-(chloromethyl)benzoic acid

3-bromo-4-(chloromethyl)benzoic acid (PubChem CID 91883093) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 3-bromo-4-(chloromethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(chloromethyl)benzoic acid
PubChem CID91883093
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name3-bromo-4-(chloromethyl)benzoic acid
SMILESO=C(O)c1ccc(CCl)c(Br)c1
InChIInChI=1S/C8H6BrClO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,4H2,(H,11,12)
InChIKeyCGNMRZSQTAOHCK-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(chloromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
2-(chloromethyl)terephthalic acid
CID 90704685
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 102765437
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(chloromethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(chloromethyl)benzoic acid (CID 91883093) is 3-bromo-4-(chloromethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(chloromethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(chloromethyl)benzoic acid is O=C(O)c1ccc(CCl)c(Br)c1.
What is the InChIKey of 3-bromo-4-(chloromethyl)benzoic acid?
The InChIKey is CGNMRZSQTAOHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,4H2,(H,11,12).
What are the key properties of 3-bromo-4-(chloromethyl)benzoic acid?
3-bromo-4-(chloromethyl)benzoic acid has a molecular weight of 249.49 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(chloromethyl)benzoic acid is sourced from PubChem (CID 91883093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).