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635-90-5 molecular structure
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1-phenyl-1H-pyrrole

ChemBase ID: 110859
Molecular Formular: C10H9N
Molecular Mass: 143.18516
Monoisotopic Mass: 143.07349929
SMILES and InChIs

SMILES:
c1ccc(cc1)n1cccc1
Canonical SMILES:
c1ccc(cc1)n1cccc1
InChI:
InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H
InChIKey:
GEZGAZKEOUKLBR-UHFFFAOYSA-N

Cite this record

CBID:110859 http://www.chembase.cn/molecule-110859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H-pyrrole
IUPAC Traditional name
pyrrole, 1-phenyl-
Synonyms
1-Phenylpyrrole
(1-Pyrrolyl)benzene
N-PHENYLPYRROLE
1-苯基吡咯
CAS Number
635-90-5
EC Number
211-242-3
MDL Number
MFCD00005343
Beilstein Number
109798
PubChem SID
162096039
24848017
PubChem CID
12480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9347644  LogD (pH = 7.4) 2.9347644 
Log P 2.9347644  Molar Refractivity 55.8104 cm3
Polarizability 18.412361 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
57-60°C expand Show data source
58-60 °C(lit.) expand Show data source
Boiling Point
131°C/30mm expand Show data source
234 °C(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H9N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216648 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 131474 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lithiation occurs preferentially at the 2-position of the pyrrole ring, but can also take place at the ortho-position of the benzene ring. For a detailed study, see: Tetrahedron, 49, 10271 (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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