Name: 1-BENZOFURAN-5-YL ISOCYANATE
SKU: 499770-79-5

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Basic Information

Molecular Structure:
CAS No.:	499770-79-5
Name:	1-BENZOFURAN-5-YL ISOCYANATE

Formula:	C₉H₅NO₂
Molecular Weight:	159.144
Synonyms:	5-Isocyanato-1-benzofuran;benzofuran, 5-isocyanato-;
Density:	1.23 g/cm³
Melting Point:	36.4 °C
Boiling Point:	231.2 °C at 760 mmHg
Flash Point:	93.6 °C
Appearance:	Colorless to light yellow liquid
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39-23
PSA:	42.57000
LogP:	2.40010

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Specification

The Benzofuran,5-isocyanato-, with the CAS registry number 499770-79-5, has the systematic name of5-isocyanato-1-benzofuran. It is a kind of colorless to light yellow liquid, and belongs to the product categories of Furan & Benzofuran. And the molecular formula of the chemical is C₉H₅NO₂.

The characteristics of Benzofuran,5-isocyanato- are as followings: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 119.06; (6)ACD/BCF (pH 7.4): 119.06; (7)ACD/KOC (pH 5.5): 1065.2; (8)ACD/KOC (pH 7.4): 1065.2; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.57 Å²; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 44.21 cm³; (15)Molar Volume: 128.8 cm³; (16)Polarizability: 17.52×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 93.6 °C; (20)Enthalpy of Vaporization: 46.78 kJ/mol; (21)Boiling Point: 231.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0633 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection, 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\c1cc2ccoc2cc1
(2)InChI: InChI=1/C9H5NO2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
(3)InChIKey: NXBDATRNNMSVRF-UHFFFAOYAQ