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17422-33-2 molecular structure
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6-chloro-1H-indole

ChemBase ID: 10096
Molecular Formular: C8H6ClN
Molecular Mass: 151.59294
Monoisotopic Mass: 151.01887688
SMILES and InChIs

SMILES:
c1(Cl)cc2c(cc1)cc[nH]2
Canonical SMILES:
Clc1ccc2c(c1)[nH]cc2
InChI:
InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
InChIKey:
YTYIMDRWPTUAHP-UHFFFAOYSA-N

Cite this record

CBID:10096 http://www.chembase.cn/molecule-10096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1H-indole
IUPAC Traditional name
6-chloroindole
Synonyms
6-Chloroindole
6-Chloroindole
NSC 58083
6-Chloroindole
6-chloro-1H-indole
6-氯吲哚
CAS Number
17422-33-2
EC Number
241-449-4
MDL Number
MFCD00005681
Beilstein Number
112345
PubChem SID
24854797
160973403
PubChem CID
87111

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.066074  H Acceptors
H Donor LogD (pH = 5.5) 2.6760526 
LogD (pH = 7.4) 2.6760526  Log P 2.6760526 
Molar Refractivity 41.9493 cm3 Polarizability 17.415537 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)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow to Light Orange Powder expand Show data source
Melting Point
86-88°C expand Show data source
87-90 °C(lit.) expand Show data source
87-90°C expand Show data source
88-91°C expand Show data source
89-91°C expand Show data source
90 - 91°C expand Show data source
Hydrophobicity(logP)
3.013 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6ClN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02199468 external link
Purity: 99%
M.P. 89-91
Sigma Aldrich - 246239 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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