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Cas Database |
| Name |
Isocyanic acid |
EINECS | N/A |
| CAS No. | 75-13-8 | Density | 1.04 g/cm3 |
| PSA | 40.92000 | LogP | 0.00070 |
| Solubility | Soluble in benzene, toluene, ether | Melting Point |
-86 °C |
| Formula | CHNO | Boiling Point | 23.5 °C |
| Molecular Weight | 43.025 | Flash Point | <-15℃(闭杯) |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Hydrogen isocyanate;Isocyanic acid (HNCO);Isocyanic acid(6CI,8CI,9CI); |
Article Data | 179 |
Isocyanic acid Synthetic route
| Conditions | Yield |
|---|---|
| anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; passed through tube filled with P4O10, collected in liq. N2 trap; | 70% |
| React. of KNCO with an excess of stearic acid at 90-110°C in a vac. glass line.; Removal of H2O (P2O5), trap to trap distn. at -80°C.; | |
| heating at 373K; |
| Conditions | Yield |
|---|---|
| anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; passed through tube filled with P4O10, collected in liq. N2 trap; | 70% |
| In neat (no solvent) heating mixture of NaNCO and stearic acid under vacuum by the method of G.T. Fujimoto, M.E. Umstead and M.C. Lin, Chem.Phys. 65 (1982) 197; passing through P2O5 column and Ag2O column, trap-to-trap-destn. at -115 ° C in vacuo, 2 - 3 % CO2 by mass spectrometry; |
| Conditions | Yield |
|---|---|
| anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; collected in liq. N2 trap, distd. in vac.; | 65% |
| Conditions | Yield |
|---|---|
| anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; collected in liq. N2 trap, distd. in vac.; | 65% |
- 134836-49-0
2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile
A
- 4360-47-8
cinnamonitrile
B
- 75-13-8
isocyanic acid
C
- 107-13-1
acrylonitrile
| Conditions | Yield |
|---|---|
| In methanol for 5h; Irradiation; other pyrans or thiopyrans; | A 10% B n/a C 10% D 60% |
| Conditions | Yield |
|---|---|
| In diethyl ether | 50% |
| Conditions | Yield |
|---|---|
| excess of AgNCO, lower temp.; distillation; | 42% |
- 134836-49-0
2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile
A
- 4360-47-8
cinnamonitrile
B
- 75-13-8
isocyanic acid
| Conditions | Yield |
|---|---|
| at 180 - 200℃; for 3h; other pyrans or thiopyrans; | A 2% B n/a C 38.1% |
- 201230-82-2
carbon monoxide
- 1333-74-0
hydrogen
- 10102-43-9
nitrogen(II) oxide
A
- 75-13-8
isocyanic acid
B
- 7664-41-7
ammonia
C
- 7732-18-5
water
| Conditions | Yield |
|---|---|
| With catalyst: Pt/SiO2 In gas byproducts: N2O, N2, CO2; gas mixt. of NO:CO:H2 = 2800:3400:1200 ppm at temp. 315°C; gas chromy.; detd. by IR calcn.; | A 35% B n/a C n/a |
| With catalyst: Pd/SiO2 In gas byproducts: N2O, N2, CO2; gas mixt. of NO:CO:H2 = 2800:3400:1200 ppm at temp. 235-300°C; gas chromy.; detd. by IR calcn.; | A 20% B n/a C n/a |
| With catalyst: Rh/SiO2 In gas byproducts: N2O, N2, CO2; gas mixt. of NO:CO:H2 = 2800:3400:1200 ppm at temp. 180-226°; gas chromy.; detd. by IR calcn.; | A 14% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With lead(IV) acetate In dichloromethane for 5h; Ambient temperature; | A n/a B 32% |
Isocyanic acid Specification
The Isocyanic acid, with the CAS registry number 75-13-8, is also known as Hydrogen isocyanate. This chemical's molecular formula is CHNO and molecular weight is 43.03. What's more, its systematic name is isocyanic acid. It is an inorganic compound. This colourless substance is volatile and poisonous.
Physical properties of Isocyanic acid are: (1)ACD/LogP: 0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.01; (4)ACD/LogD (pH 7.4): 0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.99; (8)ACD/KOC (pH 7.4): 23.99; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.395; (14)Molar Refractivity: 9.91 cm3; (15)Molar Volume: 41.3 cm3; (16)Polarizability: 3.93×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.04 g/cm3; (19)Enthalpy of Vaporization: 20.62 kJ/mol; (20)Vapour Pressure: 6750 mmHg at 25°C.
Preparation of Isocyanic acid: this chemical can be prepared by C11H14N6O2 at the ambient temperature. This reaction will need reagent lead tetraacetate and solvent CH2Cl2 with the reaction time of 5 hours. The yield is about 32%.
Uses of Isocyanic acid: it can be used to produce [3-(trifluoromethyl)phenyl]urea. It will need reagent solvent CCl4. The yield is about 68%.
![Isocyanic acid can be used to produce [3-(trifluoromethyl)phenyl]urea](/UserFilesUpload/Uses of Isocyanic acid.jpg)
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(=N)=O
(2)InChI: InChI=1S/CHNO/c2-1-3/h2H
(3)InChIKey: OWIKHYCFFJSOEH-UHFFFAOYSA-N
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