Home > Compound List > Compound details
352525-98-5 molecular structure
click picture or here to close

(6-methylnaphthalen-2-yl)boronic acid; formaldehyde

ChemBase ID: 298270
Molecular Formular: C12H13BO3
Molecular Mass: 216.04082
Monoisotopic Mass: 216.09577468
SMILES and InChIs

SMILES:
B(c1ccc2cc(ccc2c1)C)(O)O.C=O
Canonical SMILES:
Cc1ccc2c(c1)ccc(c2)B(O)O.C=O
InChI:
InChI=1S/C11H11BO2.CH2O/c1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;1-2/h2-7,13-14H,1H3;1H2
InChIKey:
ZNGGKJQZQRARPY-UHFFFAOYSA-N

Cite this record

CBID:298270 http://www.chembase.cn/molecule-298270.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-methylnaphthalen-2-yl)boronic acid; formaldehyde
IUPAC Traditional name
6-methylnaphthalen-2-ylboronic acid; formaldehyde
Synonyms
6-Ethoxynaphthalene-2-boronic acid
6-乙氧基萘-2-硼酸
CAS Number
352525-98-5
MDL Number
MFCD03427009
PubChem SID
180683801
PubChem CID
73995441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52872 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.706052  H Acceptors
H Donor LogD (pH = 5.5) 3.1089313 
LogD (pH = 7.4) 3.08836  Log P 3.1092 
Molar Refractivity 52.0949 cm3 Polarizability 22.87604 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-242°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
98% 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