Home > Compound List > Compound details
736989-98-3 molecular structure
click picture or here to close

(3-propoxyphenyl)boronic acid

ChemBase ID: 63774
Molecular Formular: C9H13BO3
Molecular Mass: 180.00872
Monoisotopic Mass: 180.09577468
SMILES and InChIs

SMILES:
B(c1cc(OCCC)ccc1)(O)O
Canonical SMILES:
CCCOc1cccc(c1)B(O)O
InChI:
InChI=1S/C9H13BO3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7,11-12H,2,6H2,1H3
InChIKey:
SRSWMXFANVKOFH-UHFFFAOYSA-N

Cite this record

CBID:63774 http://www.chembase.cn/molecule-63774.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-propoxyphenyl)boronic acid
IUPAC Traditional name
3-propoxyphenylboronic acid
Synonyms
3-Propyloxybenzene boronic acid
3-Propoxyphenylboronic acid
3-Propoxyphenylboronic acid
3-(3-Hydroxypropyl)benzeneboronic acid
3-丙氧基苯基硼酸
3-(3-羟基丙基)苯硼酸
CAS Number
736989-98-3
149557-18-6
MDL Number
MFCD04115650
MFCD03427190
PubChem SID
162029513
24879691
PubChem CID
3691230

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.65547  H Acceptors
H Donor LogD (pH = 5.5) 2.1978981 
LogD (pH = 7.4) 2.1748538  Log P 2.1982 
Molar Refractivity 46.3393 cm3 Polarizability 19.731676 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-106 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Linear Formula
C6H4(OCH2CH2CH3)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557714 external link
Other Notes
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle
Application
Reactant for:
• Copper-catalyzed asymmetric conjugate reduction1
• Preparation of sphingosine-1-phosphate receptor subtype-1 agonists2

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