4-bromo-3-(chloromethyl)benzoic acid

C8H6BrClO2 — CID 69200947

IUPAC4-bromo-3-(chloromethyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(CCl)c1
InChIInChI=1S/C8H6BrClO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,4H2,(H,11,12)
InChIKeyULPDFODFTCUHDR-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.89
Rot. Bonds2

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

4-bromo-3-(chloromethyl)benzoic acid (PubChem CID 69200947) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 4-bromo-3-(chloromethyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(chloromethyl)benzoic acid
PubChem CID69200947
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name4-bromo-3-(chloromethyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(CCl)c1
InChIInChI=1S/C8H6BrClO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,4H2,(H,11,12)
InChIKeyULPDFODFTCUHDR-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'}

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Related Compounds

3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
2-(chloromethyl)terephthalic acid
CID 90704685
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130895809
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
4-bromo-3-[[(2,2-dichloroacetyl)amino]methyl]benzoic acid
CID 54030016
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
4-bromo-3-(trifluoromethoxymethyl)benzoic acid
CID 174686095
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(chloromethyl)benzoic acid?
The IUPAC name of 4-bromo-3-(chloromethyl)benzoic acid (CID 69200947) is 4-bromo-3-(chloromethyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(chloromethyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(chloromethyl)benzoic acid is O=C(O)c1ccc(Br)c(CCl)c1.
What is the InChIKey of 4-bromo-3-(chloromethyl)benzoic acid?
The InChIKey is ULPDFODFTCUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,4H2,(H,11,12).
What are the key properties of 4-bromo-3-(chloromethyl)benzoic acid?
4-bromo-3-(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 4-bromo-3-(chloromethyl)benzoic acid is sourced from PubChem (CID 69200947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).