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1072951-77-9 molecular structure
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{2-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid

ChemBase ID: 141331
Molecular Formular: C17H15BO3
Molecular Mass: 278.1102
Monoisotopic Mass: 278.11142474
SMILES and InChIs

SMILES:
B(c1ccccc1COc1cccc2c1cccc2)(O)O
Canonical SMILES:
OB(c1ccccc1COc1cccc2c1cccc2)O
InChI:
InChI=1S/C17H15BO3/c19-18(20)16-10-4-2-7-14(16)12-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-11,19-20H,12H2
InChIKey:
QXLULGNNNOYHIY-UHFFFAOYSA-N

Cite this record

CBID:141331 http://www.chembase.cn/molecule-141331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid
IUPAC Traditional name
2-[(naphthalen-1-yloxy)methyl]phenylboronic acid
Synonyms
2-[(1-Naphthyloxy)methyl]phenylboronic acid
2-[(1-萘氧基)甲基]苯硼酸
CAS Number
1072951-77-9
MDL Number
MFCD08276831
PubChem SID
162235565
24884568
PubChem CID
16218138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
662062 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.624529  H Acceptors
H Donor LogD (pH = 5.5) 4.165576 
LogD (pH = 7.4) 4.1408787  Log P 4.1659 
Molar Refractivity 78.1295 cm3 Polarizability 33.21357 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
170-179 °C 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
Empirical Formula (Hill Notation)
C17H15BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 662062 external link
Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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