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361543-99-9 molecular structure
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[4-(hydroxymethyl)-2,6-dimethylphenyl]boronic acid

ChemBase ID: 298426
Molecular Formular: C9H13BO3
Molecular Mass: 180.00872
Monoisotopic Mass: 180.09577468
SMILES and InChIs

SMILES:
B(c1c(cc(cc1C)CO)C)(O)O
Canonical SMILES:
OCc1cc(C)c(c(c1)C)B(O)O
InChI:
InChI=1S/C9H13BO3/c1-6-3-8(5-11)4-7(2)9(6)10(12)13/h3-4,11-13H,5H2,1-2H3
InChIKey:
BGGDJNYSKZIBRN-UHFFFAOYSA-N

Cite this record

CBID:298426 http://www.chembase.cn/molecule-298426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(hydroxymethyl)-2,6-dimethylphenyl]boronic acid
IUPAC Traditional name
4-(hydroxymethyl)-2,6-dimethylphenylboronic acid
Synonyms
4-Methoxy-2,6-dimethylphenylboronic acid
4-Methoxy-2,6-dimethylbenzeneboronic acid
4-甲氧基-2,6-二甲基苯硼酸
CAS Number
361543-99-9
MDL Number
MFCD03452755
PubChem SID
180683957
PubChem CID
73995579

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.880123  H Acceptors
H Donor LogD (pH = 5.5) 1.73872 
LogD (pH = 7.4) 1.7248319  Log P 1.7389 
Molar Refractivity 47.5018 cm3 Polarizability 19.516998 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-172°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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