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480424-63-3 molecular structure
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(4-ethoxy-3-formylphenyl)boronic acid

ChemBase ID: 140350
Molecular Formular: C9H11BO4
Molecular Mass: 193.99224
Monoisotopic Mass: 194.07503923
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)C=O)OCC)(O)O
Canonical SMILES:
CCOc1ccc(cc1C=O)B(O)O
InChI:
InChI=1S/C9H11BO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-6,12-13H,2H2,1H3
InChIKey:
ODRRAKCLFURNFU-UHFFFAOYSA-N

Cite this record

CBID:140350 http://www.chembase.cn/molecule-140350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-ethoxy-3-formylphenyl)boronic acid
IUPAC Traditional name
4-ethoxy-3-formylphenylboronic acid
Synonyms
(4-Ethoxy-3-formylphenyl)boronic acid
4-Ethoxy-3-formylphenylboronic acid
3-FORMYL-4-ETHOXYPHENYLBORONIC ACID
4-乙氧基-3-甲酰基苯硼酸
CAS Number
480424-63-3
MDL Number
MFCD06801740
PubChem SID
162234594
24885396
PubChem CID
16218323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.769427  H Acceptors
H Donor LogD (pH = 5.5) 1.4048678 
LogD (pH = 7.4) 1.3870318  Log P 1.4051 
Molar Refractivity 48.3993 cm3 Polarizability 19.804966 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-189 °C 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
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
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
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
C6H3OCH2CH3CHOB(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 677817 external link
General description
May contain varying amounts of anhydride.
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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