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380430-58-0 molecular structure
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{4-[(1E)-3-(formyloxy)prop-1-en-1-yl]phenyl}boronic acid

ChemBase ID: 298409
Molecular Formular: C10H11BO4
Molecular Mass: 206.00294
Monoisotopic Mass: 206.07503923
SMILES and InChIs

SMILES:
B(c1ccc(cc1)/C=C/COC=O)(O)O
Canonical SMILES:
OB(c1ccc(cc1)/C=C/COC=O)O
InChI:
InChI=1S/C10H11BO4/c12-8-15-7-1-2-9-3-5-10(6-4-9)11(13)14/h1-6,8,13-14H,7H2/b2-1+
InChIKey:
UOIRMLBFMRMOHG-OWOJBTEDSA-N

Cite this record

CBID:298409 http://www.chembase.cn/molecule-298409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(1E)-3-(formyloxy)prop-1-en-1-yl]phenyl}boronic acid
IUPAC Traditional name
4-[(1E)-3-(formyloxy)prop-1-en-1-yl]phenylboronic acid
Synonyms
Methyl 4-boronocinnamate
4-(trans-3-Methoxy-3-oxo-1-propen-1-yl)benzeneboronic acid
4-(反式-3-甲氧基-3-羰基-1-丙烯-1-基)苯硼酸
CAS Number
380430-58-0
MDL Number
MFCD02179476
PubChem SID
180683940
PubChem CID
59162455

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 59162455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.783049  H Acceptors
H Donor LogD (pH = 5.5) 1.912475 
LogD (pH = 7.4) 1.8951786  Log P 1.9127 
Molar Refractivity 52.399 cm3 Polarizability 21.500782 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
234-240°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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