[5-(bromomethyl)-2-chlorophenyl]boronic acid

C7H7BBrClO2 — CID 164890727

IUPAC[5-(bromomethyl)-2-chlorophenyl]boronic acid
SMILESOB(O)c1cc(CBr)ccc1Cl
InChIInChI=1S/C7H7BBrClO2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,11-12H,4H2
InChIKeyZNOMYKAIFZNDBD-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.91
Rot. Bonds2

About [5-(bromomethyl)-2-chlorophenyl]boronic acid

[5-(bromomethyl)-2-chlorophenyl]boronic acid (PubChem CID 164890727) has the molecular formula C7H7BBrClO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is [5-(bromomethyl)-2-chlorophenyl]boronic acid.

Molecular Properties

Compound Name[5-(bromomethyl)-2-chlorophenyl]boronic acid
PubChem CID164890727
Molecular FormulaC7H7BBrClO2
Molecular Weight249.30 g/mol
Exact Mass247.94
IUPAC Name[5-(bromomethyl)-2-chlorophenyl]boronic acid
SMILESOB(O)c1cc(CBr)ccc1Cl
InChIInChI=1S/C7H7BBrClO2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,11-12H,4H2
InChIKeyZNOMYKAIFZNDBD-UHFFFAOYSA-N
XLogP0.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
4-(bromomethyl)-1,2-dichlorobenzene;zinc
CID 67230004
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
1-[5-(bromomethyl)-2-chlorophenyl]propan-2-one
CID 131096498
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine
CID 107079595
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
CID 131277844
[4-(bromomethyl)-2-chlorophenyl]-(2,4-dichlorophenyl)methanone
CID 15065209
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine
CID 130547789
[4-[4-(bromomethyl)phenyl]phenyl]-(3,4-dichlorophenyl)methanone
CID 19043698

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-2-chlorophenyl]boronic acid?
The IUPAC name of [5-(bromomethyl)-2-chlorophenyl]boronic acid (CID 164890727) is [5-(bromomethyl)-2-chlorophenyl]boronic acid.
What is the SMILES notation for [5-(bromomethyl)-2-chlorophenyl]boronic acid?
The canonical SMILES for [5-(bromomethyl)-2-chlorophenyl]boronic acid is OB(O)c1cc(CBr)ccc1Cl.
What is the InChIKey of [5-(bromomethyl)-2-chlorophenyl]boronic acid?
The InChIKey is ZNOMYKAIFZNDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BBrClO2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,11-12H,4H2.
What are the key properties of [5-(bromomethyl)-2-chlorophenyl]boronic acid?
[5-(bromomethyl)-2-chlorophenyl]boronic acid has a molecular weight of 249.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-2-chlorophenyl]boronic acid is sourced from PubChem (CID 164890727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).