Home > Compound List > Compound details
209991-64-0 molecular structure
click picture or here to close

2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid

ChemBase ID: 7415
Molecular Formular: C9H6F4O2
Molecular Mass: 222.1363528
Monoisotopic Mass: 222.03039231
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CC(=O)O)F)C(F)(F)F
Canonical SMILES:
OC(=O)Cc1ccc(cc1F)C(F)(F)F
InChI:
InChI=1S/C9H6F4O2/c10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15/h1-2,4H,3H2,(H,14,15)
InChIKey:
LUIOBGWYVHPKRC-UHFFFAOYSA-N

Cite this record

CBID:7415 http://www.chembase.cn/molecule-7415.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
IUPAC Traditional name
[2-fluoro-4-(trifluoromethyl)phenyl]acetic acid
Synonyms
2-Fluoro-4-(trifluoromethyl)phenylacetic acid
2-Fluoro-4-(trifluoromethyl)-phenylacetic acid
4-(Carboxymethyl)-3-fluorobenzotrifluoride
2-Fluoro-4-(trifluoromethyl)phenylacetic acid
2-氟-4-(三氟甲基)苯乙酸
CAS Number
209991-64-0
MDL Number
MFCD00061186
PubChem SID
160970722
PubChem CID
3863567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3863567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2867844  H Acceptors
H Donor LogD (pH = 5.5) 0.43615544 
LogD (pH = 7.4) -0.7973218  Log P 2.6315446 
Molar Refractivity 43.5557 cm3 Polarizability 15.755146 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-81°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Purity
97% expand Show data source
98% 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