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1256360-16-3 molecular structure
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2-[4-chloro-2-fluoro-5-(propan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 291458
Molecular Formular: C15H21BClFO3
Molecular Mass: 314.5878432
Monoisotopic Mass: 314.12563083
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(c2cc(OC(C)C)c(Cl)cc2F)O1
Canonical SMILES:
CC(Oc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Cl)F)C
InChI:
InChI=1S/C15H21BClFO3/c1-9(2)19-13-7-10(12(18)8-11(13)17)16-20-14(3,4)15(5,6)21-16/h7-9H,1-6H3
InChIKey:
IAMUOVIODWEDKY-UHFFFAOYSA-N

Cite this record

CBID:291458 http://www.chembase.cn/molecule-291458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-chloro-2-fluoro-5-(propan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(4-chloro-2-fluoro-5-isopropoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(4-Chloro-2-fluoro-5-isopropoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
1256360-16-3
MDL Number
MFCD16295121
PubChem SID
180676989
PubChem CID
53217237

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 53217237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0608  LogD (pH = 7.4) 5.0608 
Log P 5.0608  Molar Refractivity 76.3649 cm3
Polarizability 31.791561 Å3 Polar Surface Area 27.69 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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