(3-bromo-2-methylphenyl)boronic acid

C7H8BBrO2 — CID 54157843

IUPAC(3-bromo-2-methylphenyl)boronic acid
SMILESCc1c(Br)cccc1B(O)O
InChIInChI=1S/C7H8BBrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
InChIKeyOMIGTINRSKSQNS-UHFFFAOYSA-N
MW214.85 g/mol
LogP0.44
Rot. Bonds1

About (3-bromo-2-methylphenyl)boronic acid

(3-bromo-2-methylphenyl)boronic acid (PubChem CID 54157843) has the molecular formula C7H8BBrO2 and a molecular weight of 214.85 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)boronic acid
PubChem CID54157843
Molecular FormulaC7H8BBrO2
Molecular Weight214.85 g/mol
Exact Mass213.98
IUPAC Name(3-bromo-2-methylphenyl)boronic acid
SMILESCc1c(Br)cccc1B(O)O
InChIInChI=1S/C7H8BBrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
InChIKeyOMIGTINRSKSQNS-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.85
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl)boronic acid;ethane
CID 91164707
[2-(2-bromophenyl)phenyl]boronic acid
CID 130113640
3-(3-bromo-2-methylphenyl)-2-methylphenol
CID 167107181
[3-(2-methoxyethoxy)-2-methylphenyl]boronic acid
CID 131700786
3-bromo-2-methylbenzaldehyde;methoxymethane
CID 142299321
N,3-dibromo-2-methylaniline
CID 155755469
1-bromo-3-methoxy-2-methylbenzene
CID 18505255
3-bromo-N,N,2-trimethylaniline
CID 107640986
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
CID 164892436
3-bromo-N'-hydroxy-2-methylbenzenecarboximidamide
CID 86664480
1-bromo-2-methyl-3-propylbenzene
CID 143344358

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)boronic acid?
The IUPAC name of (3-bromo-2-methylphenyl)boronic acid (CID 54157843) is (3-bromo-2-methylphenyl)boronic acid.
What is the SMILES notation for (3-bromo-2-methylphenyl)boronic acid?
The canonical SMILES for (3-bromo-2-methylphenyl)boronic acid is Cc1c(Br)cccc1B(O)O.
What is the InChIKey of (3-bromo-2-methylphenyl)boronic acid?
The InChIKey is OMIGTINRSKSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BBrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3.
What are the key properties of (3-bromo-2-methylphenyl)boronic acid?
(3-bromo-2-methylphenyl)boronic acid has a molecular weight of 214.85 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)boronic acid is sourced from PubChem (CID 54157843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).