4-(2-bromoacetyl)benzoic acid

C9H7BrO3 — CID 2756836

IUPAC4-(2-bromoacetyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C9H7BrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyZMHLKKVZTJBBHK-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.96
Rot. Bonds3

About 4-(2-bromoacetyl)benzoic acid

4-(2-bromoacetyl)benzoic acid (PubChem CID 2756836) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 4-(2-bromoacetyl)benzoic acid.

Molecular Properties

Compound Name4-(2-bromoacetyl)benzoic acid
PubChem CID2756836
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name4-(2-bromoacetyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)CBr)cc1
InChIInChI=1S/C9H7BrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyZMHLKKVZTJBBHK-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-phenylethanone;hydrochloride
CID 172844250
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
4-(2-bromoacetyl)benzoyl chloride
CID 57372356
terephthalic acid
CID 160582437
bromoruthenium;terephthalic acid
CID 87470713
4-(2-iodoacetyl)benzoic acid
CID 21257977
2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone
CID 57052868
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)benzoic acid?
The IUPAC name of 4-(2-bromoacetyl)benzoic acid (CID 2756836) is 4-(2-bromoacetyl)benzoic acid.
What is the SMILES notation for 4-(2-bromoacetyl)benzoic acid?
The canonical SMILES for 4-(2-bromoacetyl)benzoic acid is O=C(O)c1ccc(C(=O)CBr)cc1.
What is the InChIKey of 4-(2-bromoacetyl)benzoic acid?
The InChIKey is ZMHLKKVZTJBBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 4-(2-bromoacetyl)benzoic acid?
4-(2-bromoacetyl)benzoic acid has a molecular weight of 243.06 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)benzoic acid is sourced from PubChem (CID 2756836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).