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913835-30-0 molecular structure
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(2-chloro-5-ethoxyphenyl)boronic acid

ChemBase ID: 92734
Molecular Formular: C8H10BClO3
Molecular Mass: 200.4272
Monoisotopic Mass: 200.04115226
SMILES and InChIs

SMILES:
B(c1c(ccc(c1)OCC)Cl)(O)O
Canonical SMILES:
CCOc1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C8H10BClO3/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5,11-12H,2H2,1H3
InChIKey:
LIFPTULDIUUUBK-UHFFFAOYSA-N

Cite this record

CBID:92734 http://www.chembase.cn/molecule-92734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-ethoxyphenyl)boronic acid
IUPAC Traditional name
2-chloro-5-ethoxyphenylboronic acid
Synonyms
(2-Chloro-5-ethoxyphenyl)boronic acid
1-Borono-2-chloro-5-ethoxybenzene
3'-Borono-4'-chlorophenetole
2-Chloro-5-ethoxybenzeneboronic acid 97%
CAS Number
913835-30-0
MDL Number
MFCD08235081
PubChem SID
162079432
PubChem CID
22309461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22309461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.301875  H Acceptors
H Donor LogD (pH = 5.5) 2.246919 
LogD (pH = 7.4) 2.1965668  Log P 2.2476 
Molar Refractivity 46.6201 cm3 Polarizability 19.79359 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
98-100°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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