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957120-85-3 molecular structure
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[3-bromo-2-chloro-5-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 32775
Molecular Formular: C7H4BBrClF3O2
Molecular Mass: 303.2686696
Monoisotopic Mass: 301.91283411
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)C(F)(F)F)Br)Cl)B(O)O
Canonical SMILES:
OB(c1cc(cc(c1Cl)Br)C(F)(F)F)O
InChI:
InChI=1S/C7H4BBrClF3O2/c9-5-2-3(7(11,12)13)1-4(6(5)10)8(14)15/h1-2,14-15H
InChIKey:
DBIZIJSYGAIRIZ-UHFFFAOYSA-N

Cite this record

CBID:32775 http://www.chembase.cn/molecule-32775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-bromo-2-chloro-5-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
3-bromo-2-chloro-5-(trifluoromethyl)phenylboronic acid
Synonyms
3-Borono-5-bromo-4-chlorobenzotrifluoride
3-Bromo-2-chloro-5-(trifluoromethyl)benzeneboronic acid 98%
3-Bromo-2-chloro-5-(trifluoromethyl)-phenylboronic acid
3-Bromo-2-chloro-5-(trifluoromethyl)phenylboronic acid
CAS Number
957120-85-3
MDL Number
MFCD09800879
PubChem SID
160996082
PubChem CID
44558163

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.249957  H Acceptors
H Donor LogD (pH = 5.5) 3.8316326 
LogD (pH = 7.4) 3.7752936  Log P 3.8324 
Molar Refractivity 49.0048 cm3 Polarizability 19.992212 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
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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