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279261-81-3 molecular structure
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(3-chloro-4-ethoxyphenyl)boronic acid

ChemBase ID: 32786
Molecular Formular: C8H10BClO3
Molecular Mass: 200.4272
Monoisotopic Mass: 200.04115226
SMILES and InChIs

SMILES:
c1(cc(c(cc1)OCC)Cl)B(O)O
Canonical SMILES:
CCOc1ccc(cc1Cl)B(O)O
InChI:
InChI=1S/C8H10BClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5,11-12H,2H2,1H3
InChIKey:
QZMQZKMQXURQNC-UHFFFAOYSA-N

Cite this record

CBID:32786 http://www.chembase.cn/molecule-32786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-4-ethoxyphenyl)boronic acid
IUPAC Traditional name
3-chloro-4-ethoxyphenylboronic acid
Synonyms
3-Chloro-4-ethoxyphenylboronic acid
(3-Chloro-4-ethoxyphenyl)boronic acid
3-Chloro-4-ethoxyphenylboronic acid
3-Chloro-4-ethoxybenzeneboronic acid
3-氯-4-乙氧基苯硼酸
CAS Number
279261-81-3
MDL Number
MFCD03701556
PubChem SID
24880181
160996093
PubChem CID
3717658

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.787303  H Acceptors
H Donor LogD (pH = 5.5) 2.2473772 
LogD (pH = 7.4) 2.230246  Log P 2.2476 
Molar Refractivity 46.6201 cm3 Polarizability 19.80808 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
234-239 °C(lit.) expand Show data source
234-239°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(OCH2CH3)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564478 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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