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913835-93-5 molecular structure
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{2-chloro-5-[2-(formyloxy)ethyl]phenyl}boronic acid

ChemBase ID: 298320
Molecular Formular: C9H10BClO4
Molecular Mass: 228.4373
Monoisotopic Mass: 228.03606688
SMILES and InChIs

SMILES:
B(c1cc(ccc1Cl)CCOC=O)(O)O
Canonical SMILES:
O=COCCc1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C9H10BClO4/c11-9-2-1-7(3-4-15-6-12)5-8(9)10(13)14/h1-2,5-6,13-14H,3-4H2
InChIKey:
YUVWCHOOKSFDPR-UHFFFAOYSA-N

Cite this record

CBID:298320 http://www.chembase.cn/molecule-298320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-chloro-5-[2-(formyloxy)ethyl]phenyl}boronic acid
IUPAC Traditional name
2-chloro-5-[2-(formyloxy)ethyl]phenylboronic acid
Synonyms
Ethyl 3-borono-4-chlorobenzoate
2-Chloro-5-(ethoxycarbonyl)phenylboronic acid
2-Chloro-5-(ethoxycarbonyl)benzeneboronic acid
2-氯-5-(乙氧基羰基)苯硼酸
CAS Number
913835-93-5
MDL Number
MFCD08689529
PubChem SID
180683851
PubChem CID
73995486

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.389495  H Acceptors
H Donor LogD (pH = 5.5) 1.9013432 
LogD (pH = 7.4) 1.8597568  Log P 1.9019 
Molar Refractivity 51.6402 cm3 Polarizability 21.76581 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
236-240°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

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PATENTS

PATENTS

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INTERNET

INTERNET

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