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16269-13-9 molecular structure
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2-(adamantan-1-yl)acetonitrile

ChemBase ID: 58410
Molecular Formular: C12H17N
Molecular Mass: 175.27008
Monoisotopic Mass: 175.13609955
SMILES and InChIs

SMILES:
C1C2CC3(CC1CC(C2)C3)CC#N
Canonical SMILES:
N#CCC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C12H17N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1,3-8H2
InChIKey:
DXQVPXCZIRQITG-UHFFFAOYSA-N

Cite this record

CBID:58410 http://www.chembase.cn/molecule-58410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(adamantan-1-yl)acetonitrile
IUPAC Traditional name
2-(adamantan-1-yl)acetonitrile
Synonyms
1-Adamantylacetonitrile
(Adamant-1-yl)acetonitrile
1-Adamantaneacetonitrile
1-金刚烷乙睛
CAS Number
16269-13-9
MDL Number
MFCD00194034
PubChem SID
162063173
PubChem CID
140052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 140052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3703594  LogD (pH = 7.4) 2.3703594 
Log P 2.3703594  Molar Refractivity 51.9168 cm3
Polarizability 20.490623 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
70°C expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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