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1218790-87-4 molecular structure
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(2,6-dichloro-3-formylphenyl)boronic acid

ChemBase ID: 77147
Molecular Formular: C7H5BCl2O3
Molecular Mass: 218.8298
Monoisotopic Mass: 217.97087978
SMILES and InChIs

SMILES:
Clc1c(c(ccc1C=O)Cl)B(O)O
Canonical SMILES:
O=Cc1ccc(c(c1Cl)B(O)O)Cl
InChI:
InChI=1S/C7H5BCl2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
InChIKey:
RZQRUQWEJZRMKR-UHFFFAOYSA-N

Cite this record

CBID:77147 http://www.chembase.cn/molecule-77147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-dichloro-3-formylphenyl)boronic acid
IUPAC Traditional name
2,6-dichloro-3-formylphenylboronic acid
Synonyms
2,6-Dichloro-3-formylbenzeneboronic acid
2,6-DICHLORO-3-FORMYLPHENYLBORONIC ACID
CAS Number
1218790-87-4
MDL Number
MFCD06796322
PubChem SID
162042021
PubChem CID
44118738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44118738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.993035  H Acceptors
H Donor LogD (pH = 5.5) 2.3499143 
LogD (pH = 7.4) 2.2529812  Log P 2.3513 
Molar Refractivity 46.7971 cm3 Polarizability 19.332048 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-154°C expand Show data source
Storage Warning
Irritant 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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