Home > Compound List > Compound details
647853-32-5 molecular structure
click picture or here to close

(3-hydroxyphenyl)boronic acid; ethene

ChemBase ID: 298303
Molecular Formular: C8H11BO3
Molecular Mass: 165.98214
Monoisotopic Mass: 166.08012461
SMILES and InChIs

SMILES:
B(c1cccc(c1)O)(O)O.C=C
Canonical SMILES:
Oc1cccc(c1)B(O)O.C=C
InChI:
InChI=1S/C6H7BO3.C2H4/c8-6-3-1-2-5(4-6)7(9)10;1-2/h1-4,8-10H;1-2H2
InChIKey:
MPCORSUOHGHUGS-UHFFFAOYSA-N

Cite this record

CBID:298303 http://www.chembase.cn/molecule-298303.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-hydroxyphenyl)boronic acid; ethene
IUPAC Traditional name
3-hydroxyphenylboronic acid; ethylene
Synonyms
3-(2-Hydroxyethyl)benzeneboronic acid
3-(2-羟基乙基)苯硼酸
CAS Number
647853-32-5
MDL Number
MFCD03095123
PubChem SID
180683834
PubChem CID
73995469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52974 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.45763  H Acceptors
H Donor LogD (pH = 5.5) 1.3549235 
LogD (pH = 7.4) 1.3186502  Log P 1.3554 
Molar Refractivity 32.5844 cm3 Polarizability 14.144127 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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