Home > Compound List > Compound details
870778-97-5 molecular structure
click picture or here to close

{4-[4-(trifluoromethoxy)phenoxymethyl]phenyl}boronic acid

ChemBase ID: 142460
Molecular Formular: C14H12BF3O4
Molecular Mass: 312.0488896
Monoisotopic Mass: 312.07807392
SMILES and InChIs

SMILES:
B(c1ccc(cc1)COc1ccc(cc1)OC(F)(F)F)(O)O
Canonical SMILES:
OB(c1ccc(cc1)COc1ccc(cc1)OC(F)(F)F)O
InChI:
InChI=1S/C14H12BF3O4/c16-14(17,18)22-13-7-5-12(6-8-13)21-9-10-1-3-11(4-2-10)15(19)20/h1-8,19-20H,9H2
InChIKey:
BAJVPURXOFJFRW-UHFFFAOYSA-N

Cite this record

CBID:142460 http://www.chembase.cn/molecule-142460.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[4-(trifluoromethoxy)phenoxymethyl]phenyl}boronic acid
IUPAC Traditional name
4-[4-(trifluoromethoxy)phenoxymethyl]phenylboronic acid
Synonyms
4-[4′-(Trifluoromethoxy)phenoxymethyl]phenylboronic acid
4-[4′-(三氟甲氧基)苯氧基甲基]苯硼酸
CAS Number
870778-97-5
MDL Number
MFCD08276770
PubChem SID
162236689
24883818
PubChem CID
16217907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
651303 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.746438  H Acceptors
H Donor LogD (pH = 5.5) 4.8459554 
LogD (pH = 7.4) 4.827171  Log P 4.8462 
Molar Refractivity 64.7496 cm3 Polarizability 27.47363 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C14H12BF3O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 651303 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle