Home > Compound List > Compound details
207853-61-0 molecular structure
click picture or here to close

2-(2,5-difluorophenyl)-2-hydroxyacetic acid

ChemBase ID: 9145
Molecular Formular: C8H6F2O3
Molecular Mass: 188.1282464
Monoisotopic Mass: 188.02850049
SMILES and InChIs

SMILES:
c1(c(ccc(c1)F)F)C(C(=O)O)O
Canonical SMILES:
OC(c1cc(F)ccc1F)C(=O)O
InChI:
InChI=1S/C8H6F2O3/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey:
PATKDMCCMCSATF-UHFFFAOYSA-N

Cite this record

CBID:9145 http://www.chembase.cn/molecule-9145.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-difluorophenyl)-2-hydroxyacetic acid
IUPAC Traditional name
(2,5-difluorophenyl)(hydroxy)acetic acid
Synonyms
2,5-Difluoromandelic acid
alpha-Hydroxy-2,5-difluorophenylacetic acid
2,5-Difluoromandelic acid
2,5-Difluoromandelic acid 95%
2,5-二氟扁桃酸
CAS Number
207853-61-0
MDL Number
MFCD00061297
PubChem SID
160972452
PubChem CID
588649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 588649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7039473  H Acceptors
H Donor LogD (pH = 5.5) -1.5418805 
LogD (pH = 7.4) -2.3196087  Log P 1.1812395 
Molar Refractivity 39.1366 cm3 Polarizability 14.798148 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112°C expand Show data source
110-113°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
26-37-60 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
96% expand Show data source
97% 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