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850568-80-8 molecular structure
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(4-chloro-2-ethoxyphenyl)boronic acid

ChemBase ID: 32697
Molecular Formular: C8H10BClO3
Molecular Mass: 200.4272
Monoisotopic Mass: 200.04115226
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)OCC)B(O)O
Canonical SMILES:
CCOc1cc(Cl)ccc1B(O)O
InChI:
InChI=1S/C8H10BClO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5,11-12H,2H2,1H3
InChIKey:
NIWJJDHZRLYASL-UHFFFAOYSA-N

Cite this record

CBID:32697 http://www.chembase.cn/molecule-32697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-ethoxyphenyl)boronic acid
IUPAC Traditional name
4-chloro-2-ethoxyphenylboronic acid
Synonyms
2-Ethoxy-4-chlorophenylboronic acid
4-Chloro-2-ethoxybenzeneboronic acid
4-Chloro-2-ethoxyphenylboronic acid
4-Chloro-2-ethoxybenzeneboronic acid
4-CHLORO-2-ETHOXYPHENYLBORONIC ACID
4-氯-2-乙氧基苯硼酸
CAS Number
850568-80-8
MDL Number
MFCD03094940
PubChem SID
160996004
PubChem CID
4253847

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.397275  H Acceptors
H Donor LogD (pH = 5.5) 2.2470531 
LogD (pH = 7.4) 2.2061703  Log P 2.2476 
Molar Refractivity 46.6201 cm3 Polarizability 19.799107 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
154-158°C 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
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
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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