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957034-45-6 molecular structure
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[2-methyl-4-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 99634
Molecular Formular: C8H8BF3O2
Molecular Mass: 203.9541296
Monoisotopic Mass: 204.05694456
SMILES and InChIs

SMILES:
B(c1c(cc(cc1)C(F)(F)F)C)(O)O
Canonical SMILES:
OB(c1ccc(cc1C)C(F)(F)F)O
InChI:
InChI=1S/C8H8BF3O2/c1-5-4-6(8(10,11)12)2-3-7(5)9(13)14/h2-4,13-14H,1H3
InChIKey:
USEHFBIGOATLIA-UHFFFAOYSA-N

Cite this record

CBID:99634 http://www.chembase.cn/molecule-99634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-methyl-4-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
2-methyl-4-(trifluoromethyl)phenylboronic acid
Synonyms
2-Methyl-4-(trifluoromethyl)benzeneboronic acid 97%
2-Methyl-4-(trifluoromethyl)phenylboronic acid
CAS Number
957034-45-6
MDL Number
MFCD08689550
PubChem SID
162085897
PubChem CID
44558152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44558152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.795106  H Acceptors
H Donor LogD (pH = 5.5) 2.989581 
LogD (pH = 7.4) 2.972749  Log P 2.9898 
Molar Refractivity 41.6184 cm3 Polarizability 16.506271 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source
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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