4-Chlorophenyl isocyanate CAS 104-12-1
Introduction：Basic information about 4-Chlorophenyl isocyanate CAS 104-12-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
4-Chlorophenyl isocyanate Basic information
| Product Name: | 4-Chlorophenyl isocyanate |
| Synonyms: | 1-chloro-4-isocyanato-benzen;1-Chloro-4-isocyanatobenzene;1-Chloro-4-isocyanato-benzene;4-chloroisocyanatobenzene;4-Chloro-iso-cyanatobenzene;4-Chlorphenylisocyanate;benzene,1-chloro-4-isocyanato;Phenylisocyanate,4-chloro- |
| CAS: | 104-12-1 |
| MF: | C7H4ClNO |
| MW: | 153.57 |
| EINECS: | 203-176-9 |
| Product Categories: | organic chemical;Building Blocks;Chemical Synthesis;Isocyanates;Nitrogen Compounds;Organic Building Blocks |
| Mol File: | 104-12-1.mol |
4-Chlorophenyl isocyanate Chemical Properties
| Melting point | 26-29 °C (lit.) |
| Boiling point | 203-204 °C (lit.) |
| density | 1.2 g/mL at 25 °C (lit.) |
| vapor pressure | 30Pa at 20℃ |
| refractive index | n |
| Fp | >230 °F |
| storage temp. | 2-8°C |
| solubility | Chloroform (Slightly) |
| form | Crystalline Solid |
| color | White to yellow |
| Odor | sharp irritating odor |
| Water Solubility | DECOMPOSES |
| Sensitive | Moisture Sensitive/Lachrymatory |
| BRN | 386235 |
| InChI | 1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H |
| InChIKey | ADAKRBAJFHTIEW-UHFFFAOYSA-N |
| SMILES | Clc1ccc(cc1)N=C=O |
| LogP | 3.12 at 22℃ |
| CAS DataBase Reference | 104-12-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzene, 1-chloro-4-isocyanato-(104-12-1) |
| EPA Substance Registry System | p-Chlorophenyl isocyanate (104-12-1) |
Safety Information
| Hazard Codes | T+,T,C |
| Risk Statements | 25-26-37/38-41-42-52/53 |
| Safety Statements | 23-26-28-36/37/39-45-61-38-37/39-28A-22 |
| RIDADR | UN 2811 6.1/PG 2 |
| WGK Germany | 3 |
| RTECS | NQ8575000 |
| F | 10-19-21 |
| Hazard Note | Toxic/Corrosive/Lachrymatory/Moisture Sensitive |
| TSCA | TSCA listed |
| HazardClass | 6.1 |
| PackingGroup | II |
| HS Code | 29291090 |
| Storage Class | 6.1A - Combustible acute toxic Cat. 1 and 2 very toxic hazardous materials |
| Hazard Classifications | Acute Tox. 2 Inhalation Acute Tox. 3 Oral Aquatic Acute 1 Aquatic Chronic 1 Eye Dam. 1 Resp. Sens. 1 Skin Irrit. 2 STOT SE 3 |
| Hazardous Substances Data | 104-12-1(Hazardous Substances Data) |
| Toxicity | mammal (species unspecified),LC50,inhalation,53mg/m3 (53mg/m3),Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 11(4), Pg. 23, 1967. |
| Chemical Properties | white to yellow crystalline solid |
| Uses | 4-Chlorophenyl isocyanate is used in the preparation of isothiocyanates. Aryl isocyanates undergo [2+2] cycloaddition reactions with dihydrofuran to give bicyclic ?-lactams in high yield. |
| Uses | 4-Chlorophenyl isocyanate was used in the preparation of isothiocyanates. |
| Synthesis Reference(s) | The Journal of Organic Chemistry, 34, p. 3200, 1969 DOI: 10.1021/jo01262a089 |
| General Description | Colorless to yellow liquid or crystals. Used as an intermediate in pesticide and pharmaceutical manufacture. |
| Reactivity Profile | Isocyanates and thioisocyanates are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)]. |
| Safety Profile | Poison by ingestion and inhalation. Unspecified human systemic effects. A severe eye and moderate skin irritant. A flammable liquid when exposed to heat or flame. Dangerous, can explode on distillation. When heated to decomposition it emits toxic fumes of Cl-, CN-, and NOx. |
| Purification Methods | Purify the isocyanate by recrystallisation from pet ether (b 30-40o) or better by fractional distillation. TOXIC irritant. [Beilstein 12 H 616, 12 III 1376, 12 IV 1213.] |
4-Chlorophenyl isocyanate Preparation Products And Raw materials
| Raw materials | PHOSGENE-->4-Chloroaniline |
| Preparation Products | Diflubenzuron-->Monolinuron-->1-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-1,2,3,4-TETRAZOL-5-ONE-->N-(4-chlorophenyl)-2-hydroxybenzamide-->N-(4-chlorophenyl)-1-Piperazinecarboxamide |
