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4254-02-8 molecular structure
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cyclopentanecarbonitrile

ChemBase ID: 149301
Molecular Formular: C6H9N
Molecular Mass: 95.14236
Monoisotopic Mass: 95.07349929
SMILES and InChIs

SMILES:
C1CCC(C1)C#N
Canonical SMILES:
N#CC1CCCC1
InChI:
InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2
InChIKey:
SVPZJHKVRMRREG-UHFFFAOYSA-N

Cite this record

CBID:149301 http://www.chembase.cn/molecule-149301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopentanecarbonitrile
IUPAC Traditional name
cyclopentanecarbonitrile
Synonyms
Cyanocyclopentane
Cyclopentyl cyanide
Cyclopentanecarbonitrile
cyclopentanecarbonitrile
Cyclopentanecarbonitrile
1-Cyanocyclopentane
Cyclopentanenitrile
Cyclopentyl Nitrile
Cyanocyclopentane
氰基环戊烷
环戊烷甲腈
环戊腈
CAS Number
4254-02-8
EC Number
224-229-2
MDL Number
MFCD00013741
Beilstein Number
1098717
PubChem SID
24857901
162243469
24862658
PubChem CID
77935

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5035367  LogD (pH = 7.4) 1.5035367 
Log P 1.5035367  Molar Refractivity 28.2242 cm3
Polarizability 10.893077 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-76 °C(lit.) expand Show data source
-76°C expand Show data source
-77 - -76°C expand Show data source
Boiling Point
67-68 °C/10 mmHg(lit.) expand Show data source
67-68°C/10mm expand Show data source
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
56°C(133°F) expand Show data source
Density
0.912 expand Show data source
0.912 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4410 expand Show data source
n20/D 1.441(lit.) expand Show data source
n20/D 1.442 expand Show data source
Hydrophobicity(logP)
1.078 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
1992 expand Show data source
UN1992 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
9-23-26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1992 3/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C5H9CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 366471 external link
Packaging
10 g in glass bottle
Toronto Research Chemicals - C962650 external link
Cyano substituted cyclopentane which can be converted into cyanohydrin glucosides by Passiflora morifolia and Turnera angustifolia.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jaroszewski, J.W. et al.: Phytochem., 42, 649 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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