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| CAS No.: | 4411-25-0 |
|---|---|
| Name: | 1-Adamantyl isocyanate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C11H15NO |
| Molecular Weight: | 177.246 |
| Synonyms: | Isocyanicacid, 1-adamantyl ester (7CI,8CI);1-Adamantane isocyanate;1-Adamantanylisocyanate;1-Adamantyl isocyanate;1-Isocyanatoadamantane;Adamantylisocyanate;1-isocyanatotricyclo[3.3.1.13,7]decane;1-Adamantylisocyanate;1-isocyanatotricyclo[3.3.1.13,7]decane; |
| Density: | 1.34 g/cm3 |
| Melting Point: | 144-146 °C(lit.) |
| Boiling Point: | 247.1 °C at 760 mmHg |
| Flash Point: | 88.5 °C |
| Appearance: | White Powder, Crystals and/or Chunks |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-27-36/37/39 |
| PSA: | 29.43000 |
| LogP: | 2.29100 |
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- Total:32 Page 1 of 1 1
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Specification
The 1-Adamantyl isocyanate, with the CAS registry number 4411-25-0, has the systematic name of 1-isocyanatotricyclo[3.3.1.13,7]decane. It belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C11H15NO.
The characteristics of 1-Adamantyl isocyanate are as followings: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.58; (6)ACD/BCF (pH 7.4): 390.58; (7)ACD/KOC (pH 5.5): 2493.16; (8)ACD/KOC (pH 7.4): 2493.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 50.02 cm3; (15)Molar Volume: 131.4 cm3; (16)Polarizability: 19.83×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 88.5 °C; (20)Enthalpy of Vaporization: 48.42 kJ/mol; (21)Boiling Point: 247.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0262 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and you should take off immediately all contaminated clothing after dealing with it. And if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C=N\C13CC2CC(CC(C1)C2)C3
(2)InChI: InChI=1/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
(3)InChIKey: VBHCPGFCIQDXGZ-UHFFFAOYAZ