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89976-15-8 molecular structure
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7-iodo-1H-indole

ChemBase ID: 140530
Molecular Formular: C8H6IN
Molecular Mass: 243.04441
Monoisotopic Mass: 242.9544972
SMILES and InChIs

SMILES:
c1cc2cc[nH]c2c(c1)I
Canonical SMILES:
Ic1cccc2c1[nH]cc2
InChI:
InChI=1S/C8H6IN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
InChIKey:
VBKAPLYISDSUCE-UHFFFAOYSA-N

Cite this record

CBID:140530 http://www.chembase.cn/molecule-140530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-iodo-1H-indole
IUPAC Traditional name
7-iodo-1H-indole
Synonyms
7-Iodoindole
7-碘吲哚
CAS Number
89976-15-8
MDL Number
MFCD10000889
PubChem SID
162234774
PubChem CID
11042930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
687766 external link Add to cart Please log in.
Data Source Data ID
PubChem 11042930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.577825  H Acceptors
H Donor LogD (pH = 5.5) 3.0009522 
LogD (pH = 7.4) 3.0009522  Log P 3.0009522 
Molar Refractivity 50.507 cm3 Polarizability 20.53184 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-56 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6IN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687766 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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