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849062-00-6 molecular structure
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(3-ethoxy-2,6-difluorophenyl)boronic acid

ChemBase ID: 32613
Molecular Formular: C8H9BF2O3
Molecular Mass: 201.9630664
Monoisotopic Mass: 202.06128099
SMILES and InChIs

SMILES:
c1(c(ccc(c1F)OCC)F)B(O)O
Canonical SMILES:
CCOc1ccc(c(c1F)B(O)O)F
InChI:
InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey:
XNCPAOSJJNRPHW-UHFFFAOYSA-N

Cite this record

CBID:32613 http://www.chembase.cn/molecule-32613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-ethoxy-2,6-difluorophenyl)boronic acid
IUPAC Traditional name
3-ethoxy-2,6-difluorophenylboronic acid
Synonyms
2,6-Difluoro-5-ethoxyphenylboronic acid
2,6-Difluoro-3-ethoxyphenylboronic acid
2,6-Difluoro-3-ethoxybenzeneboronic acid 98%
2,6-DIFLUORO-3-ETHOXYPHENYLBORONIC ACID
2,6-二氟-3-乙氧基苯硼酸
CAS Number
849062-00-6
MDL Number
MFCD07369735
PubChem SID
24883795
160995920
PubChem CID
16217893

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5930705  H Acceptors
H Donor LogD (pH = 5.5) 2.0051277 
LogD (pH = 7.4) 1.793861  Log P 2.0086 
Molar Refractivity 42.2481 cm3 Polarizability 17.408005 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
76-77°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H9BF2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650951 external link
Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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