Home > Compound List > Compound details
871125-78-9 molecular structure
click picture or here to close

{4-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid

ChemBase ID: 139684
Molecular Formular: C17H15BO3
Molecular Mass: 278.1102
Monoisotopic Mass: 278.11142474
SMILES and InChIs

SMILES:
B(c1ccc(cc1)COc1cccc2c1cccc2)(O)O
Canonical SMILES:
OB(c1ccc(cc1)COc1cccc2c1cccc2)O
InChI:
InChI=1S/C17H15BO3/c19-18(20)15-10-8-13(9-11-15)12-21-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,19-20H,12H2
InChIKey:
ZYQMTIWKJLAEEF-UHFFFAOYSA-N

Cite this record

CBID:139684 http://www.chembase.cn/molecule-139684.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid
IUPAC Traditional name
4-[(naphthalen-1-yloxy)methyl]phenylboronic acid
Synonyms
4-[(1-Naphthyloxy)methyl]phenylboronic acid
4-[(1-萘氧基)甲基]苯硼酸
CAS Number
871125-78-9
MDL Number
MFCD08276787
PubChem SID
162233932
24884295
PubChem CID
16218056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
657522 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.746438  H Acceptors
H Donor LogD (pH = 5.5) 4.165655 
LogD (pH = 7.4) 4.146871  Log P 4.1659 
Molar Refractivity 78.1295 cm3 Polarizability 33.213043 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
206-220 °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
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C17H15BO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657522 external link
Other Notes
Contains varying amounts of anhydride
Packaging
2 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle