1-Adamantyl isocyanate supplier

Name
1-Adamantyl isocyanate
EINECS
CAS No. 4411-25-0
Article Data4
CAS DataBase
Density 1.34 g/cm³
Solubility
Melting Point 144-146 °C(lit.)
Formula C₁₁H₁₅NO
Boiling Point 247.1 °C at 760 mmHg
Molecular Weight 177.246
Flash Point 88.5 °C
Transport Information
Appearance White Powder, Crystals and/or Chunks
Safety 26-27-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
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;
PSA 29.43000
LogP 2.29100

1-Adamantyl isocyanate 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

Product Name

1-Adamantyl isocyanate

1-Adamantyl isocyanate Specification

Related Products

Hot Products