Home > Compound List > Compound details
332398-52-4 molecular structure
click picture or here to close

(4-formylnaphthalen-1-yl)boronic acid

ChemBase ID: 74772
Molecular Formular: C11H9BO3
Molecular Mass: 199.99836
Monoisotopic Mass: 200.06447455
SMILES and InChIs

SMILES:
O=Cc1ccc(c2ccccc12)B(O)O
Canonical SMILES:
O=Cc1ccc(c2c1cccc2)B(O)O
InChI:
InChI=1S/C11H9BO3/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-7,14-15H
InChIKey:
KBHGTTWVFRLPRO-UHFFFAOYSA-N

Cite this record

CBID:74772 http://www.chembase.cn/molecule-74772.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-formylnaphthalen-1-yl)boronic acid
IUPAC Traditional name
4-formylnaphthalen-1-ylboronic acid
Synonyms
(4-Formyl-1-naphthalene)boronic acid
4-Formylnaphthalene-1-boronic acid
4-醛基萘-1-硼酸
CAS Number
332398-52-4
MDL Number
MFCD01632205
PubChem SID
162039690
PubChem CID
2773424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.446557  H Acceptors
H Donor LogD (pH = 5.5) 2.3170118 
LogD (pH = 7.4) 2.2803314  Log P 2.3175 
Molar Refractivity 53.6377 cm3 Polarizability 22.958408 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

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