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913835-92-4 molecular structure
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[2-chloro-5-(methoxycarbonyl)phenyl]boronic acid

ChemBase ID: 87721
Molecular Formular: C8H8BClO4
Molecular Mass: 214.41072
Monoisotopic Mass: 214.02041682
SMILES and InChIs

SMILES:
B(c1c(ccc(c1)C(=O)OC)Cl)(O)O
Canonical SMILES:
COC(=O)c1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C8H8BClO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
InChIKey:
LZMDHZSRUQKDFI-UHFFFAOYSA-N

Cite this record

CBID:87721 http://www.chembase.cn/molecule-87721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-chloro-5-(methoxycarbonyl)phenyl]boronic acid
IUPAC Traditional name
2-chloro-5-(methoxycarbonyl)phenylboronic acid
Synonyms
2-Chloro-5-(methoxycarbonyl)benzeneboronic acid 98%
CAS Number
913835-92-4
MDL Number
MFCD08689528
PubChem SID
162074761
PubChem CID
44119360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.240097  H Acceptors
H Donor LogD (pH = 5.5) 2.304615 
LogD (pH = 7.4) 2.247066  Log P 2.3054 
Molar Refractivity 47.4336 cm3 Polarizability 19.92195 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
230-232°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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