Home > Compound List > Compound details
125721-49-5 molecular structure
click picture or here to close

2-{3-[(4-fluorophenyl)methoxy]phenyl}acetic acid

ChemBase ID: 297708
Molecular Formular: C15H13FO3
Molecular Mass: 260.2603232
Monoisotopic Mass: 260.0848725
SMILES and InChIs

SMILES:
c1cc(cc(c1)OCc1ccc(cc1)F)CC(=O)O
Canonical SMILES:
OC(=O)Cc1cccc(c1)OCc1ccc(cc1)F
InChI:
InChI=1S/C15H13FO3/c16-13-6-4-11(5-7-13)10-19-14-3-1-2-12(8-14)9-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKey:
CELQIKDLMWUHKP-UHFFFAOYSA-N

Cite this record

CBID:297708 http://www.chembase.cn/molecule-297708.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[(4-fluorophenyl)methoxy]phenyl}acetic acid
IUPAC Traditional name
{3-[(4-fluorophenyl)methoxy]phenyl}acetic acid
Synonyms
3-(4-Fluorobenzyloxy)phenylacetic acid
3-(4-氟苯甲氧基)苯乙酸
CAS Number
125721-49-5
MDL Number
MFCD08061097
PubChem SID
180683239
PubChem CID
11974817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H50974 external link Add to cart Please log in.
Data Source Data ID
PubChem 11974817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8664942  H Acceptors
H Donor LogD (pH = 5.5) 1.6824925 
LogD (pH = 7.4) 0.08991876  Log P 3.320498 
Molar Refractivity 68.6578 cm3 Polarizability 26.302462 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

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