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83-24-9 molecular structure
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2,5-dimethyl-1-phenyl-1H-pyrrole

ChemBase ID: 76271
Molecular Formular: C12H13N
Molecular Mass: 171.23832
Monoisotopic Mass: 171.10479942
SMILES and InChIs

SMILES:
n1(c2ccccc2)c(ccc1C)C
Canonical SMILES:
Cc1ccc(n1c1ccccc1)C
InChI:
InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKey:
JNXIFVSGXLGULI-UHFFFAOYSA-N

Cite this record

CBID:76271 http://www.chembase.cn/molecule-76271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-phenyl-1H-pyrrole
IUPAC Traditional name
2,5-dimethyl-1-phenylpyrrole
Synonyms
2,5-Dimethyl-1-phenylpyrrole 97%
2,5-Dimethyl-1-phenylpyrrole
2,5-二甲基-1-苯基吡咯
CAS Number
83-24-9
EC Number
201-461-2
MDL Number
MFCD00022464
Beilstein Number
124370
PubChem SID
162041178
PubChem CID
66518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.333887  LogD (pH = 7.4) 3.333887 
Log P 3.333887  Molar Refractivity 66.1098 cm3
Polarizability 21.93632 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-52°C expand Show data source
50-51°C expand Show data source
Boiling Point
155-160°C/15mm expand Show data source
Storage Warning
Keep Cold expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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