Home > Compound List > Compound details
871126-25-9 molecular structure
click picture or here to close

{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

ChemBase ID: 142493
Molecular Formular: C14H11BClF3O3
Molecular Mass: 330.4945496
Monoisotopic Mass: 330.04418695
SMILES and InChIs

SMILES:
B(c1cccc(c1)COc1cc(ccc1Cl)C(F)(F)F)(O)O
Canonical SMILES:
OB(c1cccc(c1)COc1cc(ccc1Cl)C(F)(F)F)O
InChI:
InChI=1S/C14H11BClF3O3/c16-12-5-4-10(14(17,18)19)7-13(12)22-8-9-2-1-3-11(6-9)15(20)21/h1-7,20-21H,8H2
InChIKey:
IRBNKOHBJCGIFU-UHFFFAOYSA-N

Cite this record

CBID:142493 http://www.chembase.cn/molecule-142493.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
IUPAC Traditional name
3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenylboronic acid
Synonyms
3-((2′-Chloro-5′-(trifluoromethyl)phenoxy)methyl)phenylboronic acid
3-((2′-氯-5′-(三氟甲基)苯氧基)甲基)苯硼酸
CAS Number
871126-25-9
MDL Number
MFCD07784395
PubChem SID
24884296
162236722
PubChem CID
16218057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
657530 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.722521  H Acceptors
H Donor LogD (pH = 5.5) 4.5642414 
LogD (pH = 7.4) 4.544418  Log P 4.5645 
Molar Refractivity 72.4578 cm3 Polarizability 28.690195 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
212-216 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C14H11BClF3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657530 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