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1218790-25-0 molecular structure
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tert-butyl 2-chloro-5-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 291280
Molecular Formular: C17H23BClFO4
Molecular Mass: 356.6245232
Monoisotopic Mass: 356.13619552
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Cl
Canonical SMILES:
Fc1cc(c(cc1B1OC(C(O1)(C)C)(C)C)Cl)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H23BClFO4/c1-15(2,3)22-14(21)10-8-13(20)11(9-12(10)19)18-23-16(4,5)17(6,7)24-18/h8-9H,1-7H3
InChIKey:
RUXDEXGOYVGKQO-UHFFFAOYSA-N

Cite this record

CBID:291280 http://www.chembase.cn/molecule-291280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-chloro-5-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
tert-butyl 2-chloro-5-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
tert-Butyl 2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CAS Number
1218790-25-0
MDL Number
MFCD15143607
PubChem SID
180676811
PubChem CID
53217200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231042 Please log in.
Data Source Data ID
PubChem 53217200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5393  LogD (pH = 7.4) 5.5393 
Log P 5.5393  Molar Refractivity 86.5652 cm3
Polarizability 35.54978 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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