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| CAS No.: | 2612-57-9 |
|---|---|
| Name: | 2,4-Dichlorophenyl isocyanate |
| Article Data: | 15 |
| Molecular Structure: | |
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|
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| Formula: | C7H3Cl2NO |
| Molecular Weight: | 188.013 |
| Synonyms: | Isocyanicacid, 2,4-dichlorophenyl ester (7CI,8CI);2,4-Dichloro-1-isocyanatobenzene; |
| EINECS: | 220-040-4 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 59-60 °C |
| Boiling Point: | 235.3 °C at 760 mmHg |
| Flash Point: | 87.6 °C |
| Solubility: | Decomposes in water |
| Appearance: | white to beige crystalline solid |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 23/24/25-36/37/38-42 |
| Safety: | 26-28A-36/37/39-38-45 |
| Transport Information: | UN 2250 |
| PSA: | 29.43000 |
| LogP: | 2.96070 |
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Specification
The Benzene,2,4-dichloro-1-isocyanato-, with the CAS registry number 2612-57-9, is also known as 2,4-Dichlorophenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 220-040-4. This chemical's molecular formula is C7H3Cl2NO and formula weight is 188.01. What's more, its IUPAC name is 2,4-dichloro-1-isocyanatobenzene.
Physical properties of Benzene,2,4-dichloro-1-isocyanato- are: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.97; (4)ACD/BCF (pH 5.5): 617.7; (5)ACD/KOC (pH 5.5): 3461.3; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 29.43 Å2; (10)Index of Refraction: 1.575; (11)Molar Refractivity: 45.36 cm3; (12)Molar Volume: 137.2 cm3; (13)Surface Tension: 43.7 dyne/cm; (14)Density: 1.37 g/cm3; (15)Flash Point: 87.6 °C; (16)Enthalpy of Vaporization: 47.2 kJ/mol; (17)Boiling Point: 235.3 °C at 760 mmHg; (18)Vapour Pressure: 0.0506 mmHg at 25°C.
Uses of Benzene,2,4-dichloro-1-isocyanato-: it can be used to produce 1-(2,4-dichloro-phenyl)-3-pyridin-4-yl-urea. It will need solvent tetrahydrofuran. The yield is about 79%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. It may cause sensitisation by inhalation and skin contact. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. You should not breathe dust. When using it, you should wear suitable protective clothing, gloves and eye/face protection. In case of insufficient ventilation, you must wear suitable respiratory equipment. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(Cl)ccc1\N=C=O
(2)InChI: InChI=1S/C7H3Cl2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
(3)InChIKey: OLBJNSPBWLCTOT-UHFFFAOYSA-N