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16269-13-9

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Basic Information
CAS No.: 16269-13-9
Name: 1-ADAMANTANEACETONITRILE
Article Data: 9
Molecular Structure:
Molecular Structure of 16269-13-9 (1-ADAMANTANEACETONITRILE)
Formula: C12H17N
Molecular Weight: 175.274
Synonyms: 1-Adamantaneacetonitrile(8CI);1-(Cyanomethyl)adamantane;1-Adamantylacetonitrile;
Density: 1.061g/cm3
Melting Point: 70
Boiling Point: 295 °C at 760 mmHg
Flash Point: 137.4 °C
Solubility: Sparingly soluble in water.
Risk Codes: R20/21/22
Safety: S22; S36/37
PSA: 23.79000
LogP: 3.11648
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Chemistry

Molecular Structure of Tricyclo(3.3.1.13,7)decane-1-acetonitrile (CAS NO.16269-13-9):

IUPAC Name: 2-(1-adamantyl)acetonitrile 
Empirical Formula: C12H17N
Molecular Weight: 175.2701
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 23.79 Å2
Index of Refraction: 1.534
Molar Refractivity: 51.36 cm3
Molar Volume: 165.1 cm3
Surface Tension: 47.3 dyne/cm
Density: 1.061 g/cm3
Flash Point: 137.4 °C
Enthalpy of Vaporization: 53.46 kJ/mol
Boiling Point: 295 °C at 760 mmHg
Vapour Pressure: 0.00157 mmHg at 25°C
InChI
InChI=1/C12H17N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1,3-8H2
Smiles
C12(CC3CC(C2)CC(C1)C3)CC#N
Product Categories: Adamantane derivatives

Safety Profile

Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-36/37
S22:Do not breathe dust. 
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 3276
HazardClass: 6.1
PackingGroup: III

Specification

  Tricyclo(3.3.1.13,7)decane-1-acetonitrile , with CAS number of 16269-13-9, can be called Adamantan-1-ylacetonitrile ; 1-adamantylacetonitrile .