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23074-42-2 molecular structure
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(3R,5S,7s)-adamantane-1-carbonitrile

ChemBase ID: 147727
Molecular Formular: C11H15N
Molecular Mass: 161.2435
Monoisotopic Mass: 161.12044949
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C#N
Canonical SMILES:
N#C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI:
InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-
InChIKey:
FQFZASRJFRAEIH-BIBSGERRSA-N

Cite this record

CBID:147727 http://www.chembase.cn/molecule-147727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S,7s)-adamantane-1-carbonitrile
IUPAC Traditional name
(3R,5S,7s)-adamantane-1-carbonitrile
Synonyms
1-Cyanoadamantane
1-Adamantanecarbonitrile
1-氰基金刚烷
1-金刚烷甲腈
CAS Number
23074-42-2
EC Number
245-413-9
MDL Number
MFCD00074731
PubChem SID
24848231
162241911
PubChem CID
90878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
138053 external link Add to cart Please log in.
Data Source Data ID
PubChem 90878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.437725  LogD (pH = 7.4) 2.437725 
Log P 2.437725  Molar Refractivity 47.3676 cm3
Polarizability 18.646568 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
193-196 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 138053 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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