Home > Compound List > Compound details
850568-40-0 molecular structure
click picture or here to close

[5-(dihydroxyboranyl)-2-methylphenyl]boronic acid; acetaldehyde

ChemBase ID: 298339
Molecular Formular: C9H14B2O5
Molecular Mass: 223.82646
Monoisotopic Mass: 224.10273435
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)B(O)O)C)(O)O.CC=O
Canonical SMILES:
OB(c1ccc(c(c1)B(O)O)C)O.CC=O
InChI:
InChI=1S/C7H10B2O4.C2H4O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-3/h2-4,10-13H,1H3;2H,1H3
InChIKey:
VSWNNIQHWKYXRZ-UHFFFAOYSA-N

Cite this record

CBID:298339 http://www.chembase.cn/molecule-298339.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(dihydroxyboranyl)-2-methylphenyl]boronic acid; acetaldehyde
IUPAC Traditional name
5-(dihydroxyboranyl)-2-methylphenylboronic acid; acetaldehyde
Synonyms
4-Isopropoxy-1,3-phenylenebisboronic acid
4-Isopropoxybenzene-1,3-bisboronic acid
4-异丙氧基苯-1,3-双硼酸
CAS Number
850568-40-0
MDL Number
MFCD04115638
PubChem SID
180683870
PubChem CID
73995508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H53085 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.4274025  H Acceptors
H Donor LogD (pH = 5.5) 1.6996896 
LogD (pH = 7.4) 1.6607767  Log P 1.7002 
Molar Refractivity 40.1902 cm3 Polarizability 18.512117 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-108°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