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870778-87-3 molecular structure
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(2-ethoxy-4,5-difluorophenyl)boronic acid

ChemBase ID: 142365
Molecular Formular: C8H9BF2O3
Molecular Mass: 201.9630664
Monoisotopic Mass: 202.06128099
SMILES and InChIs

SMILES:
B(c1cc(c(cc1OCC)F)F)(O)O
Canonical SMILES:
CCOc1cc(F)c(cc1B(O)O)F
InChI:
InChI=1S/C8H9BF2O3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey:
DIDGIGNOIJJEGJ-UHFFFAOYSA-N

Cite this record

CBID:142365 http://www.chembase.cn/molecule-142365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-ethoxy-4,5-difluorophenyl)boronic acid
IUPAC Traditional name
2-ethoxy-4,5-difluorophenylboronic acid
Synonyms
4,5-Difluoro-2-ethoxyphenylboronic acid
4,5-二氟-2-乙氧基苯硼酸
CAS Number
870778-87-3
MDL Number
MFCD07784347
PubChem SID
162236595
24883794
PubChem CID
16217892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
650943 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.294268  H Acceptors
H Donor LogD (pH = 5.5) 2.007907 
LogD (pH = 7.4) 1.956717  Log P 2.0086 
Molar Refractivity 42.2481 cm3 Polarizability 17.40316 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
136-140 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C8H9BF2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650943 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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