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533-37-9 molecular structure
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5H,6H,7H-cyclopenta[b]pyridine

ChemBase ID: 67458
Molecular Formular: C8H9N
Molecular Mass: 119.16376
Monoisotopic Mass: 119.07349929
SMILES and InChIs

SMILES:
c12c(cccn1)CCC2
Canonical SMILES:
c1cnc2c(c1)CCC2
InChI:
InChI=1S/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5H2
InChIKey:
KRNSYSYRLQDHDK-UHFFFAOYSA-N

Cite this record

CBID:67458 http://www.chembase.cn/molecule-67458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H-cyclopenta[b]pyridine
IUPAC Traditional name
5H,6H,7H-cyclopenta[b]pyridine
Synonyms
6,7-Dihydro-5H-cyclopenta[b]pyridine
7-Azaindane
5H,6H,7H-cyclopenta[b]pyridine
2,3-Cyclopentenopyridine
6,7-Dihydro-5H-cyclopanta[b]pyridine
6,7-Dihydro-5H-cyclopenta[b]pyridine
2,3-Cyclopentenopyridine
2,3-环戊烷并吡啶
6,7-二氢-5H-环戊并[b]吡啶
2,3-环戊烯并吡啶
CAS Number
533-37-9
EC Number
208-564-1
MDL Number
MFCD00005933
PubChem SID
24851832
162033193
PubChem CID
68292

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0620794  LogD (pH = 7.4) 1.6207292 
Log P 1.6371748  Molar Refractivity 36.3585 cm3
Polarizability 14.080879 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
87-88 °C/11 mmHg(lit.) expand Show data source
87-88°C/11mm expand Show data source
87-88°C/11mm expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
67°C(153°F) expand Show data source
Density
1.018 g/mL at 25 °C(lit.) expand Show data source
1.036 expand Show data source
Refractive Index
1.5440 expand Show data source
n20/D 1.544(lit.) expand Show data source
Hydrophobicity(logP)
1.658 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H9N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 197491 external link
Packaging
25 g in glass bottle
Application
For a review of the chemical reactions of 2,3-cycloalkenopyridines.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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