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1321613-04-0 molecular structure
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methyl 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 291057
Molecular Formular: C14H17BCl2O4
Molecular Mass: 330.99938
Monoisotopic Mass: 330.05969478
SMILES and InChIs

SMILES:
O=C(OC)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl
Canonical SMILES:
COC(=O)c1c(Cl)cc(cc1Cl)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H17BCl2O4/c1-13(2)14(3,4)21-15(20-13)8-6-9(16)11(10(17)7-8)12(18)19-5/h6-7H,1-5H3
InChIKey:
JQJYCPNGBPJIFX-UHFFFAOYSA-N

Cite this record

CBID:291057 http://www.chembase.cn/molecule-291057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
methyl 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
Methyl 2,6-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CAS Number
1321613-04-0
PubChem SID
180676588
PubChem CID
56776843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230660 Please log in.
Data Source Data ID
PubChem 56776843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.084  LogD (pH = 7.4) 5.084 
Log P 5.084  Molar Refractivity 77.348 cm3
Polarizability 32.271095 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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