4-(bromomethyl)benzoic acid

C8H7BrO2 — CID 22599

IUPAC4-(bromomethyl)benzoic acid
SMILESO=C(O)c1ccc(CBr)cc1
InChIInChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyCQQSQBRPAJSTFB-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.28
Rot. Bonds2

About 4-(bromomethyl)benzoic acid

4-(bromomethyl)benzoic acid (PubChem CID 22599) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 4-(bromomethyl)benzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)benzoic acid
PubChem CID22599
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name4-(bromomethyl)benzoic acid
SMILESO=C(O)c1ccc(CBr)cc1
InChIInChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyCQQSQBRPAJSTFB-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzoic acid?
The IUPAC name of 4-(bromomethyl)benzoic acid (CID 22599) is 4-(bromomethyl)benzoic acid.
What is the SMILES notation for 4-(bromomethyl)benzoic acid?
The canonical SMILES for 4-(bromomethyl)benzoic acid is O=C(O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)benzoic acid?
The InChIKey is CQQSQBRPAJSTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11).
What are the key properties of 4-(bromomethyl)benzoic acid?
4-(bromomethyl)benzoic acid has a molecular weight of 215.05 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzoic acid is sourced from PubChem (CID 22599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).