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154458-86-3 molecular structure
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1-(3,5-dichlorophenyl)-1H-pyrrole

ChemBase ID: 81046
Molecular Formular: C10H7Cl2N
Molecular Mass: 212.07528
Monoisotopic Mass: 210.99555459
SMILES and InChIs

SMILES:
n1(c2cc(cc(c2)Cl)Cl)cccc1
Canonical SMILES:
Clc1cc(Cl)cc(c1)n1cccc1
InChI:
InChI=1S/C10H7Cl2N/c11-8-5-9(12)7-10(6-8)13-3-1-2-4-13/h1-7H
InChIKey:
IEWRGYRCGQVEMJ-UHFFFAOYSA-N

Cite this record

CBID:81046 http://www.chembase.cn/molecule-81046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dichlorophenyl)-1H-pyrrole
IUPAC Traditional name
1-(3,5-dichlorophenyl)pyrrole
Synonyms
1-(3,5-dichlorophenyl)-1H-pyrrole
CAS Number
154458-86-3
MDL Number
MFCD00174282
PubChem SID
162068165
PubChem CID
2776881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5978  LogD (pH = 7.4) 3.5978 
Log P 3.5978  Molar Refractivity 65.42 cm3
Polarizability 22.039194 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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