Home > Compound List > Compound details
874219-46-2 molecular structure
click picture or here to close

{4-chloro-3-[2-(formyloxy)ethyl]phenyl}boronic acid

ChemBase ID: 298220
Molecular Formular: C9H10BClO4
Molecular Mass: 228.4373
Monoisotopic Mass: 228.03606688
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)CCOC=O)Cl)(O)O
Canonical SMILES:
OB(c1ccc(c(c1)CCOC=O)Cl)O
InChI:
InChI=1S/C9H10BClO4/c11-9-2-1-8(10(13)14)5-7(9)3-4-15-6-12/h1-2,5-6,13-14H,3-4H2
InChIKey:
PVGXEFDQRARQMF-UHFFFAOYSA-N

Cite this record

CBID:298220 http://www.chembase.cn/molecule-298220.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-chloro-3-[2-(formyloxy)ethyl]phenyl}boronic acid
IUPAC Traditional name
4-chloro-3-[2-(formyloxy)ethyl]phenylboronic acid
Synonyms
4-Chloro-3-(ethoxycarbonyl)phenylboronic acid
Ethyl 5-borono-2-chlorobenzoate
4-Chloro-3-(ethoxycarbonyl)benzeneboronic acid
4-氯-3-(乙氧基羰基)苯硼酸
CAS Number
874219-46-2
MDL Number
MFCD08235062
PubChem SID
180683751
PubChem CID
73995408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52668 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.716977  H Acceptors
H Donor LogD (pH = 5.5) 1.901638 
LogD (pH = 7.4) 1.8815658  Log P 1.9019 
Molar Refractivity 51.6402 cm3 Polarizability 21.764639 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-164°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
96% 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