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313545-40-3 molecular structure
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[4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 95183
Molecular Formular: C10H12BF3O3
Molecular Mass: 248.0066896
Monoisotopic Mass: 248.0831593
SMILES and InChIs

SMILES:
B(c1c(cc(cc1)OC(C)C)C(F)(F)F)(O)O
Canonical SMILES:
CC(Oc1ccc(c(c1)C(F)(F)F)B(O)O)C
InChI:
InChI=1S/C10H12BF3O3/c1-6(2)17-7-3-4-9(11(15)16)8(5-7)10(12,13)14/h3-6,15-16H,1-2H3
InChIKey:
MQWMPOPSYRZCAI-UHFFFAOYSA-N

Cite this record

CBID:95183 http://www.chembase.cn/molecule-95183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(propan-2-yloxy)-2-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
4-isopropoxy-2-(trifluoromethyl)phenylboronic acid
Synonyms
4-Isopropoxy-2-(trifluoromethyl)benzeneboronic acid
4-ISOPROPOXY-2-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
CAS Number
313545-40-3
MDL Number
MFCD04972373
PubChem SID
162081833
PubChem CID
22021842

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22021842 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.510287  H Acceptors
H Donor LogD (pH = 5.5) 3.0250783 
LogD (pH = 7.4) 2.9932222  Log P 3.0255 
Molar Refractivity 52.2078 cm3 Polarizability 20.936287 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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