Home > Compound List > Compound details
954815-11-3 molecular structure
click picture or here to close

4-iodo-2-(trifluoromethyl)benzoic acid

ChemBase ID: 291241
Molecular Formular: C8H4F3IO2
Molecular Mass: 316.0158396
Monoisotopic Mass: 315.92081203
SMILES and InChIs

SMILES:
O=C(O)c1ccc(I)cc1C(F)(F)F
Canonical SMILES:
Ic1ccc(c(c1)C(F)(F)F)C(=O)O
InChI:
InChI=1S/C8H4F3IO2/c9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey:
XSQLEPZNGCNYKF-UHFFFAOYSA-N

Cite this record

CBID:291241 http://www.chembase.cn/molecule-291241.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-2-(trifluoromethyl)benzoic acid
IUPAC Traditional name
4-iodo-2-(trifluoromethyl)benzoic acid
Synonyms
4-Iodo-2-(trifluoromethyl)benzoic acid
CAS Number
954815-11-3
MDL Number
MFCD09881756
PubChem SID
180676772
PubChem CID
17733364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230948 Please log in.
Data Source Data ID
PubChem 17733364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0888598  H Acceptors
H Donor LogD (pH = 5.5) 1.0566727 
LogD (pH = 7.4) -0.025421638  Log P 3.4376216 
Molar Refractivity 52.6504 cm3 Polarizability 19.631456 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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