Home > Compound List > Compound details
247564-66-5 molecular structure
click picture or here to close

4,6-difluoro-1H-indole-2-carboxylic acid

ChemBase ID: 68688
Molecular Formular: C9H5F2NO2
Molecular Mass: 197.1383064
Monoisotopic Mass: 197.02883485
SMILES and InChIs

SMILES:
[nH]1c(cc2c(cc(cc12)F)F)C(=O)O
Canonical SMILES:
Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)O
InChI:
InChI=1S/C9H5F2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
InChIKey:
OCHGGXDZJGAUEU-UHFFFAOYSA-N

Cite this record

CBID:68688 http://www.chembase.cn/molecule-68688.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-difluoro-1H-indole-2-carboxylic acid
IUPAC Traditional name
4,6-difluoro-1H-indole-2-carboxylic acid
Synonyms
4,6-Difluoroindole-2-carboxylic acid
4,6-difluoro-1H-indole-2-carboxylic acid
CAS Number
247564-66-5
MDL Number
MFCD01863158
PubChem SID
162034418
PubChem CID
3451441

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.616806  H Acceptors
H Donor LogD (pH = 5.5) 0.055853233 
LogD (pH = 7.4) -1.4020947  Log P 1.9349958 
Molar Refractivity 44.711 cm3 Polarizability 17.314478 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
252 - 254°C expand Show data source
Hydrophobicity(logP)
2.526 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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