4-(bromomethyl)benzoic acid;hydrobromide

C8H8Br2O2 — CID 67089483

IUPAC4-(bromomethyl)benzoic acid;hydrobromide
SMILESBr.O=C(O)c1ccc(CBr)cc1
InChIInChI=1S/C8H7BrO2.BrH/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H,10,11);1H
InChIKeyUEIWLWCFJPPEQR-UHFFFAOYSA-N
MW295.96 g/mol
LogP2.86
Rot. Bonds2

About 4-(bromomethyl)benzoic acid;hydrobromide

4-(bromomethyl)benzoic acid;hydrobromide (PubChem CID 67089483) has the molecular formula C8H8Br2O2 and a molecular weight of 295.96 g/mol. Its IUPAC name is 4-(bromomethyl)benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-(bromomethyl)benzoic acid;hydrobromide
PubChem CID67089483
Molecular FormulaC8H8Br2O2
Molecular Weight295.96 g/mol
Exact Mass293.89
IUPAC Name4-(bromomethyl)benzoic acid;hydrobromide
SMILESBr.O=C(O)c1ccc(CBr)cc1
InChIInChI=1S/C8H7BrO2.BrH/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H,10,11);1H
InChIKeyUEIWLWCFJPPEQR-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.96
LogP ≤ 52.86
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

4-(bromomethyl)benzoic acid;4-(bromomethyl)benzoyl chloride;thionyl dichloride
CID 159319384
terephthalic acid
CID 160582437
potassium 4-(bromomethyl)benzoate
CID 102001978
sodium 4-(bromomethyl)benzoate
CID 23662147
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
bromoruthenium;terephthalic acid
CID 87470713
4-(2-bromoacetyl)benzoic acid
CID 2756836
4-(hydroxycarbonylmethyl)(14C)benzoic acid
CID 135132430
ethane;4-propylbenzoic acid
CID 91047964
[4-[4-(bromomethyl)phenyl]phenyl]-phenylmethanone
CID 19742105
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzoic acid;hydrobromide?
The IUPAC name of 4-(bromomethyl)benzoic acid;hydrobromide (CID 67089483) is 4-(bromomethyl)benzoic acid;hydrobromide.
What is the SMILES notation for 4-(bromomethyl)benzoic acid;hydrobromide?
The canonical SMILES for 4-(bromomethyl)benzoic acid;hydrobromide is Br.O=C(O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)benzoic acid;hydrobromide?
The InChIKey is UEIWLWCFJPPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2.BrH/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H,10,11);1H.
What are the key properties of 4-(bromomethyl)benzoic acid;hydrobromide?
4-(bromomethyl)benzoic acid;hydrobromide has a molecular weight of 295.96 g/mol, XLogP of 2.86, 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;hydrobromide is sourced from PubChem (CID 67089483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).