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| CAS No.: | 84370-87-6 |
|---|---|
| Name: | 2,4-DIMETHOXYPHENYL ISOCYANATE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H9NO3 |
| Molecular Weight: | 179.175 |
| Synonyms: | Isocyanicacid, 2,4-dimethoxyphenyl ester (7CI);1-Isocyanato-2,4-dimethoxybenzene;2,4-Dimethoxyphenyl isocyanate;Benzene, 1-isocyanato-2,4-dimethoxy-; |
| EINECS: | 282-747-4 |
| Density: | 1.1 g/cm3 |
| Melting Point: | 31-32°C |
| Boiling Point: | 273.6 °C at 760 mmHg |
| Flash Point: | 131.6 °C |
| Appearance: | clear light yellow liquid after melting |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38-20/21/22-42 |
| Safety: | 36/37/39-26 |
| PSA: | 47.89000 |
| LogP: | 1.67110 |
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Specification
The Benzene,1-isocyanato-2,4-dimethoxy-, with the CAS registry number 84370-87-6 and EINECS registry number 282-747-4, has the systematic name and IUPAC name of 1-isocyanato-2,4-dimethoxybenzene. It belongs to the following product categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks. The molecular formula of the chemical is C9H9NO3.
The characteristics of Benzene,1-isocyanato-2,4-dimethoxy- are as followings: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 119.95; (6)ACD/BCF (pH 7.4): 119.95; (7)ACD/KOC (pH 5.5): 1070.94; (8)ACD/KOC (pH 7.4): 1070.94; (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)Enthalpy of Vaporization: 51.19 kJ/mol; (21)Boiling Point: 273.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00568 mmHg at 25°C.
Uses of Benzene,1-isocyanato-2,4-dimethoxy-: It can react with quinolin-8-ol to produce (2,4-dimethoxy-phenyl)-carbamic acid quinolin-8-yl ester. This reaction will need reagent Et3N, and the menstruum diethyl ether. The reaction time is 2 days with ambient temperature, and the yield is about 65%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and sking, and it is also harmful by inhalation, in contact with skin and if swallowed. What's more, it may also cause sensitization by inhalation. Therefore, you had better take the following instructions: 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/c1ccc(OC)cc1OC
(2)InChI: InChI=1/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3
(3)InChIKey: WRAZHLRMDRTLOZ-UHFFFAOYAP