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91983-14-1 molecular structure
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[2-(bromomethyl)phenyl]boronic acid

ChemBase ID: 32651
Molecular Formular: C7H8BBrO2
Molecular Mass: 214.85222
Monoisotopic Mass: 213.9800719
SMILES and InChIs

SMILES:
c1(c(cccc1)CBr)B(O)O
Canonical SMILES:
BrCc1ccccc1B(O)O
InChI:
InChI=1S/C7H8BBrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,10-11H,5H2
InChIKey:
MYVJCOQGXCONPE-UHFFFAOYSA-N

Cite this record

CBID:32651 http://www.chembase.cn/molecule-32651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(bromomethyl)phenyl]boronic acid
IUPAC Traditional name
2-(bromomethyl)phenylboronic acid
Synonyms
2-Boronobenzyl bromide
2-(Bromomethyl)benzeneboronic acid 95%
2-Bromomethylphenylboronic acid
α-Bromo-o-tolueneboronic acid
o-Boronobenzyl bromide
2-(Bromomethyl)phenylboronic acid
2-(Bromomethyl)phenylboronic acid
2-(Bromomethyl)benzeneboronic acid
2-(溴甲基)苯硼酸
CAS Number
91983-14-1
MDL Number
MFCD01318941
PubChem SID
24885495
160995958
PubChem CID
2773278

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.672061  H Acceptors
H Donor LogD (pH = 5.5) 2.3142095 
LogD (pH = 7.4) 2.2920067  Log P 2.3145 
Molar Refractivity 43.4539 cm3 Polarizability 18.098372 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-148°C expand Show data source
145-148°C expand Show data source
158-162 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H8BBrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679453 external link
General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Studies of carbon-boron bond cleavage of phenylboronate-pendant cyclen1
• Development of a sensory system to detect glucose2,3 or other monosaccharides and hydroxycarboxylates4
• Synthesis of boronated triaryl and tetraaryl phosphonium salts used in cytotoxicity studies5
• Colorimetry and fluorometry mercury determination with chemosensors composed of rhodamine and boronic acid groups6
• Synthesis of imidazolium-containing boronic acids used as fluoride ion sensors7
• Reactions with adenine for molecules with antiinflammatory antitumor activities 8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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