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883531-48-4 molecular structure
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5-fluoro-1-methyl-1H-indole-2-carbaldehyde

ChemBase ID: 15628
Molecular Formular: C10H8FNO
Molecular Mass: 177.1750232
Monoisotopic Mass: 177.0589921
SMILES and InChIs

SMILES:
c1c(cc2c(c1)n(c(c2)C=O)C)F
Canonical SMILES:
O=Cc1cc2c(n1C)ccc(c2)F
InChI:
InChI=1S/C10H8FNO/c1-12-9(6-13)5-7-4-8(11)2-3-10(7)12/h2-6H,1H3
InChIKey:
VNPPQGQRPBIRPW-UHFFFAOYSA-N

Cite this record

CBID:15628 http://www.chembase.cn/molecule-15628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1-methyl-1H-indole-2-carbaldehyde
IUPAC Traditional name
5-fluoro-1-methylindole-2-carbaldehyde
Synonyms
5-Fluoro-1-methyl-1H-indole-2-carbaldehyde
5-Fluoro-1-methyl-1H-indole-2-carbaldehyde
CAS Number
883531-48-4
MDL Number
MFCD06800750
PubChem SID
160978935
PubChem CID
23004696

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0708892  LogD (pH = 7.4) 2.0708892 
Log P 2.0708892  Molar Refractivity 48.7191 cm3
Polarizability 18.839577 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C10H8FNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00120 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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