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1072951-79-1 molecular structure
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{4-[4-(pentan-2-yloxy)phenyl]phenyl}boronic acid

ChemBase ID: 139847
Molecular Formular: C17H21BO3
Molecular Mass: 284.15784
Monoisotopic Mass: 284.15837493
SMILES and InChIs

SMILES:
B(c1ccc(cc1)c1ccc(cc1)OC(C)CCC)(O)O
Canonical SMILES:
CCCC(Oc1ccc(cc1)c1ccc(cc1)B(O)O)C
InChI:
InChI=1S/C17H21BO3/c1-3-4-13(2)21-17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(19)20/h5-13,19-20H,3-4H2,1-2H3
InChIKey:
GHVDSTWRPUFXCV-UHFFFAOYSA-N

Cite this record

CBID:139847 http://www.chembase.cn/molecule-139847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[4-(pentan-2-yloxy)phenyl]phenyl}boronic acid
IUPAC Traditional name
4-[4-(pentan-2-yloxy)phenyl]phenylboronic acid
Synonyms
4-[4′-(2-Pentyloxy)-phenyl]-phenylboronsäure
4-(4′-(2-Pentyloxy)phenyl)phenylboronic acid
4-(4′-(2-戊氧基)苯基)苯硼酸
CAS Number
1072951-79-1
MDL Number
MFCD09038419
PubChem SID
24884820
162234095
PubChem CID
16218176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
666815 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.767638  H Acceptors
H Donor LogD (pH = 5.5) 4.6917667 
LogD (pH = 7.4) 4.6738586  Log P 4.692 
Molar Refractivity 80.4953 cm3 Polarizability 34.42508 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
128-140 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Linear Formula
CH3CH2CH2CH(CH3)O(C6H5)(C6H5)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 666815 external link
General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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