Home > Compound List > Compound details
216144-91-1 molecular structure
click picture or here to close

(2E)-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid

ChemBase ID: 76522
Molecular Formular: C9H9BO4
Molecular Mass: 191.97636
Monoisotopic Mass: 192.05938917
SMILES and InChIs

SMILES:
B(c1cc(ccc1)/C=C/C(=O)O)(O)O
Canonical SMILES:
OC(=O)/C=C/c1cccc(c1)B(O)O
InChI:
InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)
InChIKey:
QCHIEOGZUMAQKI-UHFFFAOYSA-N

Cite this record

CBID:76522 http://www.chembase.cn/molecule-76522.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
Synonyms
3-(2-CARBOXYVINYL)BENZENEBORONIC ACID
3-(2-Carboxyvinyl)benzeneboronic acid
3-Boronocinnamic acid
3-[-(E)-2-Carboxyvinyl]benzeneboronic acid 97%
3-(2-羰基乙烯基)苯硼酸
CAS Number
216144-91-1
EC Number
000-000-0
MDL Number
MFCD01075738
PubChem SID
162041426
PubChem CID
5844876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5844876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.857993  H Acceptors
H Donor LogD (pH = 5.5) 0.3462037 
LogD (pH = 7.4) -1.3305482  Log P 1.9943 
Molar Refractivity 47.6054 cm3 Polarizability 19.414768 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204-206°C expand Show data source
ca 218°C expand Show data source
Storage Warning
Irritant/Keep Cold 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 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
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