CAS No.1016-19-9,3,4,5-TRIMETHOXYPHENYL ISOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1016-19-9
Name:	3,4,5-TRIMETHOXYPHENYL ISOCYANATE
Article Data:	15

Formula:	C₁₀H₁₁NO₄
Molecular Weight:	209.202
Synonyms:	Isocyanicacid, 3,4,5-trimethoxyphenyl ester (7CI,8CI);3,4,5-Trimethoxyphenylisocyanate;5-Isocyanato-1,2,3-trimethoxybenzene;
Density:	1.13 g/cm³
Melting Point:	42-45 °C (lit.)
Boiling Point:	318.8 °C at 760 mmHg
Flash Point:	148.5 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
Transport Information:	UN 2811
PSA:	57.12000
LogP:	1.67970

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Specification

The Benzene, 5-isocyanato-1, 2, 3-trimethoxy-, with the CAS registry number 1016-19-9, is also known as 3, 4, 5-Trimethoxyphenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₀H₁₁NO₄ and molecular weight is 209.2. What's more, its IUPAC name is 5-Isocyanato-1, 2, 3-trimethoxybenzene. In addition, it must be stored in airtight containers under dry inert gases and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, alcohol, amine, moisture, heat source.

Physical properties about Benzene, 5-isocyanato-1, 2, 3-trimethoxy- are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.45; (6)ACD/BCF (pH 7.4): 34.45; (7)ACD/KOC (pH 5.5): 438.44; (8)ACD/KOC (pH 7.4): 438.44; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.12 Å²; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 53.59 cm³; (15)Molar Volume: 183.9 cm³; (16)Polarizability: 21.24×10^-24 cm³; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 148.5 °C; (20)Enthalpy of Vaporization: 56.03 kJ/mol; (21)Boiling Point: 318.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000353 mmHg at 25 °C.

Preparation of Benzene, 5-isocyanato-1, 2, 3-trimethoxy-: this chemical is prepared by 3, 4, 5-Trimethoxy-benzoyl azide. This reaction needs two steps, the reaction conditions are 1.) CH₃Ph/Ether, reflux, 1.5 h; 2.) CH₃Ph, 1.5 h. The yield is about 95.2 %.

The Benzene, 5-isocyanato-1, 2, 3-trimethoxy- can be obtained by 5-Trimethoxy-benzoyl azide.

Uses of Benzene, 5-isocyanato-1, 2, 3-trimethoxy-: it is used to produce other chemicals. For example, it is used to produce 1-Benzyl-1-butyl-3-(3, 4, 5-trimethoxy-phenyl)-urea at ambient temperature. The reaction needs solvent Hexane. The yield is about 94 %.

Benzene, 5-isocyanato-1, 2, 3-trimethoxy- can react with Benzyl-butyl-amine to get 1-Benzyl-1-butyl-3-(3, 4, 5-trimethoxy-phenyl)-urea.

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.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N\c1cc(OC)c(OC)c(OC)c1
(2) InChI: InChI=1/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
(3) InChIKey: MJJXWPHZDBIHIM-UHFFFAOYAW