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153624-44-3 molecular structure
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[4-(2-methylpropoxy)phenyl]boronic acid

ChemBase ID: 142338
Molecular Formular: C10H15BO3
Molecular Mass: 194.0353
Monoisotopic Mass: 194.11142474
SMILES and InChIs

SMILES:
B(c1ccc(cc1)OCC(C)C)(O)O
Canonical SMILES:
OB(c1ccc(cc1)OCC(C)C)O
InChI:
InChI=1S/C10H15BO3/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8,12-13H,7H2,1-2H3
InChIKey:
UCIPLLNDFCCBAC-UHFFFAOYSA-N

Cite this record

CBID:142338 http://www.chembase.cn/molecule-142338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-methylpropoxy)phenyl]boronic acid
IUPAC Traditional name
4-(2-methylpropoxy)phenylboronic acid
Synonyms
4-ISOBUTOXYPHENYLBORONIC ACID
p-Isobutoxyphenylboronic acid
4-Isobutoxyphenylboronic acid
4-异丁氧基苯硼酸
CAS Number
153624-44-3
MDL Number
MFCD06798083
PubChem SID
162236568
24883040
PubChem CID
16217773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.87897  H Acceptors
H Donor LogD (pH = 5.5) 2.6008196 
LogD (pH = 7.4) 2.5868952  Log P 2.601 
Molar Refractivity 50.8109 cm3 Polarizability 21.57288 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-104 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H15BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 639605 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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