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130870-00-7 molecular structure
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(4-bromo-2,5-dimethylphenyl)boronic acid

ChemBase ID: 32832
Molecular Formular: C8H10BBrO2
Molecular Mass: 228.8788
Monoisotopic Mass: 227.99572196
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)C)Br)C)B(O)O
Canonical SMILES:
OB(c1cc(C)c(cc1C)Br)O
InChI:
InChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
InChIKey:
FUVZURQKCDUKIR-UHFFFAOYSA-N

Cite this record

CBID:32832 http://www.chembase.cn/molecule-32832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-2,5-dimethylphenyl)boronic acid
IUPAC Traditional name
4-bromo-2,5-dimethylphenylboronic acid
Synonyms
4-Bromo-2,5-dimethylphenylboronic acid
4-Bromo-2,5-dimethylbenzeneboronic acid
4-Bromo-2,5-dimethylphenylboronic acid
4-Bromo-2,5-dimethybenzeneboronic acid
4-溴-2,5-二甲基苯硼酸
CAS Number
130870-00-7
MDL Number
MFCD04115647
PubChem SID
160996139
PubChem CID
3775186

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.811023  H Acceptors
H Donor LogD (pH = 5.5) 3.365789 
LogD (pH = 7.4) 3.3495512  Log P 3.366 
Molar Refractivity 48.3087 cm3 Polarizability 19.864143 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
194-202°C expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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