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89978-84-7 molecular structure
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6-chloro-2,3-dihydro-1H-indole hydrochloride

ChemBase ID: 68171
Molecular Formular: C8H9Cl2N
Molecular Mass: 190.06976
Monoisotopic Mass: 189.01120465
SMILES and InChIs

SMILES:
N1CCc2ccc(cc12)Cl.Cl
Canonical SMILES:
Clc1ccc2c(c1)NCC2.Cl
InChI:
InChI=1S/C8H8ClN.ClH/c9-7-2-1-6-3-4-10-8(6)5-7;/h1-2,5,10H,3-4H2;1H
InChIKey:
JHOLXKBFVQAMCF-UHFFFAOYSA-N

Cite this record

CBID:68171 http://www.chembase.cn/molecule-68171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2,3-dihydro-1H-indole hydrochloride
IUPAC Traditional name
6-chloro-2,3-dihydro-1H-indole hydrochloride
Synonyms
6-Chloro-2,3-dihydro-1H-indole hydrochloride
CAS Number
89978-84-7
MDL Number
MFCD09026834
PubChem SID
162033903
PubChem CID
18932875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18932875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0736418  LogD (pH = 7.4) 2.089748 
Log P 2.0899572  Molar Refractivity 44.3662 cm3
Polarizability 16.202314 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
253 - 255°C expand Show data source
Hydrophobicity(logP)
2.791 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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