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% |
2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile
A
cinnamonitrile
B
isocyanic acid
C
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% |
2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile
A
cinnamonitrile
B
isocyanic acid
Conditions | Yield |
---|---|
at 180 - 200℃; for 3h; other pyrans or thiopyrans; | A 2% B n/a C 38.1% |
carbon monoxide
hydrogen
nitrogen(II) oxide
A
isocyanic acid
B
ammonia
C
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% |
hydrazinecarboxylic acid methyl ester
A
isocyanic acid
B
aminoisocyanate
Conditions | Yield |
---|---|
at 500℃; |
Conditions | Yield |
---|---|
With O(1D2); dinitrogen monoxide for 9h; Kinetics; Mechanism; also other oxygen atom; |
Conditions | Yield |
---|---|
With phosphate buffer pH 7; hydroxide In methanol at 25℃; Rate constant; Mechanism; |
Conditions | Yield |
---|---|
Irradiation; | |
In solid matrix Irradiation (UV/VIS); irradiation (254 nm) in solid argon matrix at 12 K; identified by IR spectroscopy; |
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 5.5-7.0; |
Conditions | Yield |
---|---|
at -196.1℃; Irradiation; |
S-(4-methylphenyl) thiocarbamate
A
isocyanic acid
B
4-Methyl-benzenethiol anion
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 6.5-8.0; |
S-(4-chlorophenyl) thiocarbamate
A
4-Chloro-benzenethiol anion
B
isocyanic acid
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 6.0-7.5; |
S-(4-bromophenyl) thiocarbamate
A
isocyanic acid
B
4-bromo-benzenethiol; deprotonated form
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 5.5-6.5; |
S-(4-methoxyphenyl) thiocarbamate
A
isocyanic acid
B
4-methoxybenzenethiolate
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 6.0-8.0; |
S-(4-nitrophenyl) thiocarbamate
A
isocyanic acid
B
4-nitrophenylthiolate
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 4.0-5.5; |
Conditions | Yield |
---|---|
With hydroxide In water at 25℃; Rate constant; pH 5.5-7.0; |
methoxycarbamic acid methyl ester
A
methanol
B
formaldehyd
C
isocyanic acid
D
methoxy isocyanate
Conditions | Yield |
---|---|
at 300℃; |
methoxycarbamic acid methyl ester
A
formaldehyd
B
isocyanic acid
C
methyleneamine
D
methoxy isocyanate
Conditions | Yield |
---|---|
Product distribution; Mechanism; Heating; further temp., residence time, also with N-ethoxycarbonyl-O-methylhydroxylamine; |
1-Nitropropen
A
fulminic acid
B
isocyanic acid
C
hydrogen cyanide
D
carbon monoxide
E
nitrogen(II) oxide
F
acetaldehyde
Conditions | Yield |
---|---|
at 20 - 700℃; under 0.5 - 0.8 Torr; for 3h; Product distribution; Mechanism; other nitropropene and 3-propenyl nitrite; |
ketenyl radical
A
isocyanic acid
B
hydrogen cyanide
C
carbon dioxide
D
carbon monoxide
Conditions | Yield |
---|---|
With nitric oxide at 16.9 - 426.9℃; under 2 Torr; Kinetics; Thermodynamic data; Product distribution; |
Conditions | Yield |
---|---|
at 376.9℃; | |
In neat (no solvent, solid phase) decompd. at 650°C; condensed in tube cooled by liquid N2; |
Conditions | Yield |
---|---|
cobalt(II) sulfate; copper(II) sulfate at 99.9 - 479.9℃; Kinetics; other catalysts in the presence of oxamide(cyanuric acid); |
3,4-diaminofurazan
A
isocyanic acid
B
CYANAMID
C
aminoisocyanate
Conditions | Yield |
---|---|
at 500℃; |
3-phenylisoxazolo[5,4-d]pyrimidin-4(5H)-one
A
isocyanic acid
B
hydrogen cyanide
C
phenyliminopropadienone
Conditions | Yield |
---|---|
at 700℃; Mechanism; flash vacuum pyrolysis; also for Maldrum's acid derivatives; |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In dichloromethane at 23℃; for 18h; Inert atmosphere; | 100% |
Conditions | Yield |
---|---|
at 160℃; | 98% |
Conditions | Yield |
---|---|
In hydrogenchloride at 100℃; for 3h; | 97% |
isocyanic acid
3-trifluoromethylaniline
1,3-bis(m-α,α,α-trifluorotolyl)urea
Conditions | Yield |
---|---|
at 160℃; | 96% |
Conditions | Yield |
---|---|
In 1,4-dioxane at 0℃; | 95% |
isocyanic acid
1,10-diperoxydecanedioic acid
sebacoyl bisperoxycarbamate
Conditions | Yield |
---|---|
In 1,4-dioxane at 0℃; | 93% |
Conditions | Yield |
---|---|
With zinc(II) chloride In toluene at -5℃; for 2h; Inert atmosphere; | 89% |
isocyanic acid
bis(acetonitrile)decacarbonyltriosmium
Conditions | Yield |
---|---|
In dichloromethane Os-comlex in CH2Cl2 treated with excess of HNCO at room temp.; | 87% |
isocyanic acid
Conditions | Yield |
---|---|
In acetonitrile | 85% |
isocyanic acid
(hydroxy-phenyl-methyl)-phosphonic acid diisopropyl ester
(α-diisopropoxyphosphinyl)benzyl allophanate
Conditions | Yield |
---|---|
In diethyl ether 1) 0 deg C, 2) RT; | 80% |
isocyanic acid
1,1,3,3-tetramethyldisilazane
dimethylisocyanatosilane
Conditions | Yield |
---|---|
80% |
Conditions | Yield |
---|---|
In toluene | 78% |
Conditions | Yield |
---|---|
In benzene | 75% |
isocyanic acid
diethyl [hydroxy(phenyl)methyl]phosphonate
α-(diethoxyphosphinyl)benzyl allophanate
Conditions | Yield |
---|---|
In diethyl ether 1) 0 deg C, 1h, 2) RT, 2h; | 73% |
isocyanic acid
2,4-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-diphospha-2,4-diazacyclobutane
Conditions | Yield |
---|---|
In toluene at -196 - 25℃; Inert atmosphere; | 72% |
tetrahydrofolic acid
isocyanic acid
(S)-2-{4-[(2-Amino-5-carbamoyl-4-oxo-3,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
Conditions | Yield |
---|---|
With sodium acetate In water for 4h; | 69% |
Conditions | Yield |
---|---|
In tetrachloromethane | 68% |
Conditions | Yield |
---|---|
Stage #1: methyl (2S)-2-amino-3-phenylpropanoate hydrochloride With bis(trichloromethyl) carbonate; sodium hydrogencarbonate In dichloromethane at 0℃; for 0.25h; Stage #2: isocyanic acid; N-(pyrazin-2-yl)piperidine-4-formamide In dichloromethane at 20℃; for 1h; | 65% |
dimethoxomanganese(IV) tetraphenylporphyrin
isocyanic acid
A
bis(isocyanato)(5,10,15,20-tetraphenylporphinato)manganese(IV)*0.438CH2Cl2
B
isocyanato(5,10,15,20-tetraphenylporphinato)manganese(III)
Conditions | Yield |
---|---|
With CH2Cl2 In dichloromethane under N2, soln. of Mn-complex in CH2Cl2 cooled to -50°C, treatedwith 10 equiv of HNCO, stirred for 5 min at -50°C, filtered, filtrate stirred for 4 min at -50°C; hexane added dropwise over 15 min, filtered, ppt. rinsed with hexane, dried in vac. at 25°C for 40 h; elem. anal.; | A 64% B n/a |
isocyanic acid
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In toluene at 100℃; for 3.5h; Inert atmosphere; | 61% |
Conditions | Yield |
---|---|
In benzene | 60% |
isocyanic acid
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid; hydroquinone In toluene at 100℃; for 7h; Inert atmosphere; Sealed tube; | 56.1% |
Conditions | Yield |
---|---|
In benzene | 54% |
Conditions | Yield |
---|---|
In benzene | 53% |
Conditions | Yield |
---|---|
In benzene | 51% |
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%.
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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