CAS No.54132-76-2,3,5-DIMETHOXYPHENYL ISOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54132-76-2
Name:	3,5-DIMETHOXYPHENYL ISOCYANATE
Article Data:	13

Formula:	C₉H₉NO₃
Molecular Weight:	179.175
Synonyms:	3,5-Dimethoxyphenyl isocyanate;
Density:	1.1 g/cm³
Melting Point:	33-36 °C
Boiling Point:	279.5 °C at 760 mmHg
Flash Point:	131.6 °C
Hazard Symbols:	Xn, Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
PSA:	47.89000
LogP:	1.67110

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Specification

The IUPAC name of 1-Isocyanato-3,5-dimethoxybenzene is 1-Isocyanato-3,5-dimethoxybenzene. With the CAS registry number 54132-76-2, it is also named as 3,5-Dimethoxyphenyl isocyanate. The product's categories are Isocyanates, Nitrogen Compounds, Organic Building Blocks. Besides, it should be stored in a cool and dry place. You should keep container tightly sealed. And you should ensure that workplaces have good ventilation or exhaust. In addition, its molecular formula is C₉H₉NO₃ and molecular weight is 179.17.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 65.59; (6)ACD/BCF (pH 7.4): 65.59; (7)ACD/KOC (pH 5.5): 695.16; (8)ACD/KOC (pH 7.4): 695.16; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.89 Å²; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 47.78 cm³; (15)Molar Volume: 162.1 cm³; (16)Polarizability: 18.94×10^-24cm³; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 131.6 °C; (20)Melting point: 33-36 °C; (21)Enthalpy of Vaporization: 51.82 kJ/mol; (22)Boiling Point: 279.5 °C at 760 mmHg; (23)Vapour Pressure: 0.004 mmHg at 25 °C.

Preparation of 1-Isocyanato-3,5-dimethoxybenzene: this chemical can be prepared by 3,5-Dimethoxy-benzoic acid hydrazide.

This reaction needs 1N HCl, NaNO₂ and H₂O. The yield is 68 %.

Uses of 1-Isocyanato-3,5-dimethoxybenzene: it can react with Acetamide to get 1-Acetyl-3-(3,5-dimethoxyphenyl)urea.

This reaction will occur at temperature of 130-135 °C for 3 hours. The yield is 89.4 %.

When you are using this chemical, please be cautious about it as the following: 1-Isocyanato-3,5-dimethoxybenzene is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. Please wear suitable protective clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C=N/c1cc(OC)cc(OC)c1
(2)InChI:InChI=1/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3
(3)InChIKey:LEKQOUWMYSIQII-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3
(5)Std. InChIKey:LEKQOUWMYSIQII-UHFFFAOYSA-N