CAS No.4747-81-3,N-HEPTYL ISOCYANATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4747-81-3
Name:	N-HEPTYL ISOCYANATE
Article Data:	15

Formula:	C₈H₁₅NO
Molecular Weight:	141.213
Synonyms:	n-Heptyl isocyanate;
Density:	0.87 g/cm³
Boiling Point:	164.7 °C at 760 mmHg
Flash Point:	56 °C
Appearance:	clear yellow liquid
Hazard Symbols:	Xn
Risk Codes:	10-20/21/22-36/37/38-41
Safety:	16-26-36/37/39-45
Transport Information:	UN 2206
PSA:	29.43000
LogP:	2.29260

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Specification

The 1-Isocyanatoheptane, with the CAS registry number of 4747-81-3, is also known as Heptylisocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₈H₁₅NO and molecular weight is 141.2108. What's more, its IUPAC name is 1-Isocyanatoheptane. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should be avoided contact with light.

Physical properties about 1-Isocyanatoheptane are: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 666.34; (6)ACD/BCF (pH 7.4): 666.34; (7)ACD/KOC (pH 5.5): 3654.31; (8)ACD/KOC (pH 7.4): 3654.31; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 43.13 cm³; (15)Molar Volume: 162.2 cm³; (16)Surface Tension: 30.4 dyne/cm; (17)Density: 0.87 g/cm³; (18)Flash Point: 56 °C; (19)Enthalpy of Vaporization: 38.47 kJ/mol; (20)Boiling Point: 164.7 °C at 760 mmHg; (21)Vapour Pressure: 2.55 mmHg at 25 °C.

Preparation: this chemical is prepared by Octanoyl azide. The reaction needs solvent Toluene. The reaction time is 2 hours with reaction temperature of 60 °C. The yield is about 71 %.

Uses of 1-Isocyanatoheptane: it can be used as pharmaceutical intermediates to produce other chemicals. For example, it is used to produce Heptyl-carbamic acid 3, 4, 5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl ester. The reaction needs solvent Pyridine at ambient temperature. The reaction time is 20 hours. The yield is about 92 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N/CCCCCCC
(2) InChI: InChI=1/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
(3) InChIKey: RFXBSYPBSRSQDU-UHFFFAOYAV