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3093-97-8 molecular structure
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6-fluoro-1H-indole-2-carboxylic acid

ChemBase ID: 31140
Molecular Formular: C9H6FNO2
Molecular Mass: 179.1478432
Monoisotopic Mass: 179.03825666
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)ccc(c2)F)C(=O)O
Canonical SMILES:
Fc1ccc2c(c1)[nH]c(c2)C(=O)O
InChI:
InChI=1S/C9H6FNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
InChIKey:
LRTIKMXIKAOCDM-UHFFFAOYSA-N

Cite this record

CBID:31140 http://www.chembase.cn/molecule-31140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-1H-indole-2-carboxylic acid
IUPAC Traditional name
6-fluoro-1H-indole-2-carboxylic acid
Synonyms
6-Fluoro-1H-indole-2-carboxylic acid
CAS Number
3093-97-8
MDL Number
MFCD01863162
PubChem SID
160994447
PubChem CID
4307444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4307444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.600373  H Acceptors
H Donor LogD (pH = 5.5) -0.10270402 
LogD (pH = 7.4) -1.5506097  Log P 1.7922938 
Molar Refractivity 44.4946 cm3 Polarizability 17.5412 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
227 - 229°C expand Show data source
Hydrophobicity(logP)
2.355 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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