Home > Compound List > Compound details
237424-17-8 molecular structure
click picture or here to close

2,3-difluoro-4-(trifluoromethyl)benzoic acid

ChemBase ID: 8973
Molecular Formular: C8H3F5O2
Molecular Mass: 226.100236
Monoisotopic Mass: 226.00532044
SMILES and InChIs

SMILES:
c1(ccc(c(c1F)F)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1ccc(c(c1F)F)C(F)(F)F
InChI:
InChI=1S/C8H3F5O2/c9-5-3(7(14)15)1-2-4(6(5)10)8(11,12)13/h1-2H,(H,14,15)
InChIKey:
URRNELYPUJPPFT-UHFFFAOYSA-N

Cite this record

CBID:8973 http://www.chembase.cn/molecule-8973.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-difluoro-4-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2,3-difluoro-4-(trifluoromethyl)benzoic acid
Synonyms
2,3-Difluoro-4-(trifluoromethyl)benzoic acid
4-Carboxy-2,3-difluorobenzotrifluoride
4-Carboxy-alpha,alpha,alpha,2,3-pentafluorotoluene
2,3-Difluoro-4-(trifluoromethyl)benzoic acid 98%
CAS Number
237424-17-8
MDL Number
MFCD00236256
PubChem SID
160972280
PubChem CID
2737075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.961838  H Acceptors
H Donor LogD (pH = 5.5) 0.29685336 
LogD (pH = 7.4) -0.684869  Log P 2.794081 
Molar Refractivity 39.7207 cm3 Polarizability 13.977107 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
119-122°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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