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870717-98-9 molecular structure
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{4-[4-(propan-2-yloxy)phenyl]phenyl}boronic acid

ChemBase ID: 139631
Molecular Formular: C15H17BO3
Molecular Mass: 256.10468
Monoisotopic Mass: 256.1270748
SMILES and InChIs

SMILES:
B(c1ccc(cc1)c1ccc(cc1)OC(C)C)(O)O
Canonical SMILES:
CC(Oc1ccc(cc1)c1ccc(cc1)B(O)O)C
InChI:
InChI=1S/C15H17BO3/c1-11(2)19-15-9-5-13(6-10-15)12-3-7-14(8-4-12)16(17)18/h3-11,17-18H,1-2H3
InChIKey:
NBOVAIFWBASNLS-UHFFFAOYSA-N

Cite this record

CBID:139631 http://www.chembase.cn/molecule-139631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[4-(propan-2-yloxy)phenyl]phenyl}boronic acid
IUPAC Traditional name
4-(4-isopropoxyphenyl)phenylboronic acid
Synonyms
4-(4'-ISOPROPOXYPHENYL)PHENYLBORONIC ACID
4-(4′-Isopropoxyphenyl)phenylboronic acid
4-(4′-异丙氧苯基)苯硼酸
CAS Number
870717-98-9
MDL Number
MFCD06411292
PubChem SID
24881560
162233879
PubChem CID
16217482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.76765  H Acceptors
H Donor LogD (pH = 5.5) 3.8268669 
LogD (pH = 7.4) 3.8089592  Log P 3.8271 
Molar Refractivity 71.3703 cm3 Polarizability 30.731386 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
>230 °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
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H17BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595179 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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