CAS No.3158-26-7,Octyl isocyanate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3158-26-7
Name:	Octyl isocyanate
Article Data:	33

Formula:	C₉H₁₇NO
Molecular Weight:	155.24
Synonyms:	Isocyanicacid, octyl ester (6CI,7CI,8CI);1-Isocyanatooctane;1-Octyl isocyanate;Octylisocyanate;n-Octyl isocyanate;
EINECS:	221-598-1
Density:	0.87 g/cm³
Boiling Point:	201.999 °C at 760 mmHg
Flash Point:	71.111 °C
Solubility:	DECOMPOSES
Appearance:	turbid milky to light yellow liquid
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38-42-20/21/22
Safety:	23-26-36-45-37/39
Transport Information:	UN 2206
PSA:	29.43000
LogP:	2.68270

Total:31 Page 1 of 1 1

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Specification

The IUPAC name of Octyl isocyanate is 1-isocyanatooctane. With the CAS registry number 3158-26-7, it is also named as Octane, 1-isocyanato-. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. It decomposes in water, so it should be stored in closed, cool and dry place. In addition, it is turbid milky to light yellow liquid. Its molecular formula is C₉H₁₇NO and molecular weight is 155.24.

The other characteristics of this product can be summarized as: (1)EINECS: 221-598-1; (2)ACD/LogP: 4.55; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.55; (5)ACD/LogD (pH 7.4): 4.55; (6)ACD/BCF (pH 5.5): 1688.59; (7)ACD/BCF (pH 7.4): 1688.59; (8)ACD/KOC (pH 5.5): 7109.84; (9)ACD/KOC (pH 7.4): 7109.84; (10)H bond acceptors: 2; (11)H bond donors: 0; (12)Freely Rotating Bonds: 7; (13)Polar Surface Area: 29.43 Å²; (14)Index of Refraction: 1.447; (15)Molar Refractivity: 47.74 cm³; (16)Molar Volume: 178.4 cm³; (17)Polarizability: 18.92×10^-24cm³; (18)Surface Tension: 30.6 dyne/cm; (19)Density: 0.87 g/cm³; (20)Flash Point: 71.1 °C; (21)Enthalpy of Vaporization: 43.82 kJ/mol; (22)Boiling Point: 202 °C at 760 mmHg; (23)Vapour Pressure: 0.299 mmHg at 25 °C.

Preparation of Octyl isocyanate: this chemical can be prepared by Carbon dioxide and Octylamine.

This reaction needs PPh₃, DIAD and CH₂Cl₂ at temperature of -78 - 20 °C. The yield is 65 %.

Uses of Octyl isocyanate: it can react with Aniline to get N-Octyl-N'-phenyl-urea.

This reaction needs Acetonitrile at temperature of 40 °C. The reaction time is 2 hours. The yield is 56 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. It also may cause sensitization by inhalation. Please do not breathe vapour. Besides, this chemical is irritating to eyes, respiratory system and skin. When use it, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C=N/CCCCCCCC
(2)InChI: InChI=1/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
(3)InChIKey: DYQFCTCUULUMTQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
(5)Std. InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N