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28049-61-8 molecular structure
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1-(4-chlorophenyl)cyclobutane-1-carbonitrile

ChemBase ID: 149982
Molecular Formular: C11H10ClN
Molecular Mass: 191.6568
Monoisotopic Mass: 191.05017701
SMILES and InChIs

SMILES:
c1cc(ccc1C1(CCC1)C#N)Cl
Canonical SMILES:
N#CC1(CCC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
InChIKey:
XQONXPWVIZZJIL-UHFFFAOYSA-N

Cite this record

CBID:149982 http://www.chembase.cn/molecule-149982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)cyclobutane-1-carbonitrile
IUPAC Traditional name
1-(4-chlorophenyl)cyclobutane-1-carbonitrile
Synonyms
1-(4-Chlorophenyl)cyclobutanecarbonitrile
1-(p-Chlorophenyl)cyclobutanecarbonitrile
NSC 154613
1-(4-Chlorophenyl)cyclobutane Carbonitrile
1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile
1-(4-Chlorophenyl)-1-cyanocyclobutane
1-(4-氯苯基)-1-氰基环丁烷
1-(4-氯苯基)-1-环丁烷腈
CAS Number
28049-61-8
EC Number
248-799-7
MDL Number
MFCD00065239
PubChem SID
162244144
24849843
PubChem CID
98621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.352831  LogD (pH = 7.4) 3.352831 
Log P 3.352831  Molar Refractivity 53.024 cm3
Polarizability 20.50343 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Colourless Oil expand Show data source
Boiling Point
168-169°C/20mmHg. expand Show data source
295 °C(lit.) expand Show data source
295°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.137 expand Show data source
1.137 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.548 expand Show data source
n20/D 1.548(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 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
Purity
97% expand Show data source
97+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4C4H6CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 160008 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - C379510 external link
An intermediate in the preparation of Sibutramine and respective metabolites

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Radhakrishna, T., et al.: J. Pharm. Biomed. Anal., 22, 627 (2000)
  • • Taubmann, C., et al.: Macromol. Biosci., 5, 603 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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