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1072951-97-3 molecular structure
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[2-methoxy-6-(2-methylpropoxy)phenyl]boronic acid

ChemBase ID: 141352
Molecular Formular: C11H17BO4
Molecular Mass: 224.06128
Monoisotopic Mass: 224.12198942
SMILES and InChIs

SMILES:
B(c1c(cccc1OCC(C)C)OC)(O)O
Canonical SMILES:
COc1cccc(c1B(O)O)OCC(C)C
InChI:
InChI=1S/C11H17BO4/c1-8(2)7-16-10-6-4-5-9(15-3)11(10)12(13)14/h4-6,8,13-14H,7H2,1-3H3
InChIKey:
RROWNDUHJNWYQP-UHFFFAOYSA-N

Cite this record

CBID:141352 http://www.chembase.cn/molecule-141352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-methoxy-6-(2-methylpropoxy)phenyl]boronic acid
IUPAC Traditional name
2-methoxy-6-(2-methylpropoxy)phenylboronic acid
Synonyms
2-Isobutoxy-6-methoxyphenylboronic acid
2-异丁氧基-6-甲氧基苯硼酸
CAS Number
1072951-97-3
MDL Number
MFCD08276827
PubChem SID
162235586
24884563
PubChem CID
16218133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
662003 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.11079  H Acceptors
H Donor LogD (pH = 5.5) 2.3472428 
LogD (pH = 7.4) 2.271416  Log P 2.3483 
Molar Refractivity 57.2741 cm3 Polarizability 24.099854 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-62 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C11H17BO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662003 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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