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155868-51-2 molecular structure
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6-chloro-1-methyl-1H-indole

ChemBase ID: 91340
Molecular Formular: C9H8ClN
Molecular Mass: 165.61952
Monoisotopic Mass: 165.03452694
SMILES and InChIs

SMILES:
n1(c2cc(ccc2cc1)Cl)C
Canonical SMILES:
Clc1ccc2c(c1)n(C)cc2
InChI:
InChI=1S/C9H8ClN/c1-11-5-4-7-2-3-8(10)6-9(7)11/h2-6H,1H3
InChIKey:
YDLOPHRVGMIZDX-UHFFFAOYSA-N

Cite this record

CBID:91340 http://www.chembase.cn/molecule-91340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1-methyl-1H-indole
IUPAC Traditional name
6-chloro-1-methylindole
Synonyms
6-Chloro-1-methyl-1H-indole
CAS Number
155868-51-2
PubChem SID
162078044
PubChem CID
15335321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 15335321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8997285  LogD (pH = 7.4) 2.8997285 
Log P 2.8997285  Molar Refractivity 46.846 cm3
Polarizability 19.178078 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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