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| CAS No.: | 1885-14-9 |
|---|---|
| Name: | Phenyl chloroformate |
| Article Data: | 79 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5ClO2 |
| Molecular Weight: | 156.569 |
| Synonyms: | Phenoxycarbonyl chloride;Formic acid, chloro-, phenyl ester;4-06-00-00629 (Beilstein Handbook Reference);Fenylester kyseliny chlormravenci [Czech];Fenylester kyseliny chlormravenci;Formic acid, chloro-, phenyl ester (8CI);carbonochloridic acid, phenyl ester; |
| EINECS: | 217-547-8 |
| Density: | 1.283 g/cm3 |
| Melting Point: | -28 °C |
| Boiling Point: | 186.5 °C at 760 mmHg |
| Flash Point: | 79 °C |
| Solubility: | hydrolysis in water |
| Appearance: | colorless liquid with a strong odor |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 22-26-34-41-38-29 |
| Safety: | 26-28-36/37/39-45-28A |
| Transport Information: | UN 2746 6.1/PG 2 |
| PSA: | 26.30000 |
| LogP: | 2.42420 |
- 188527-21-11,3-Pyrrolidinedicarboxylicacid, 1-(phenylmethyl) ester
- 188527-56-2Pyridine,2-phenyl-5-(trifluoromethyl)-
- 1885-29-6Anthranilonitrile
- 188530-20-3L-Lysinamide,N-acetyl-L-a-aspartyl-L-a-glutamyl-N-[2-[(5-sulfo-1-naphthalenyl)amino]ethyl]-L-asparaginyl-L-a-glutamyl-L-a-glutamyl-(2S)-2-aminobutanoyl-(2S)-2-hydroxypropanoyl-L-seryl-N6-[4-[2-[4-(dimethylamino)phenyl]diazenyl]benzoyl]-
- 18853-32-23,4-Thiophenedicarbonitrile
- 188534-09-0Benzene,1-(4-fluorophenoxy)-3-iodo-
- 1885-35-4Benzonitrile,3,4,5-trimethoxy-
- 1885-38-72-Propenenitrile,3-phenyl-, (2E)-
- 18854-48-31-Propene,3-(2-methoxyethoxy)-
- 188548-57-46,6'-di(thiophen-2-yl)-3,3'-bipyridine
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 0℃; for 2h; | 99% |
| With sodium hydroxide In dichloromethane at 20℃; for 2h; | 88.4% |
| Stage #1: bis(trichloromethyl) carbonate With sodium carbonate; N,N-dimethyl-formamide In toluene at 0℃; for 0.5h; Stage #2: phenol In toluene at 0℃; for 8.5h; | 66% |
| Conditions | Yield |
|---|---|
| With CoCl2 In triphenylphosphine | 91.5% |
| With water Behandeln mit Phosgen und Trichloraethylen; |
| Conditions | Yield |
|---|---|
| 91% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 100℃; Temperature; | 89.4% |
| With sodium hydroxide; water; toluene at 30℃; bis:>40 degreeC.; | |
| With N,N-dimethyl-aniline; benzene |
- 851443-09-9
5-tert-Butoxycarbonylamino-3-methyl-thiophene-2-carboxylic acid ethyl ester
- 1885-14-9
phenyl chloroformate
| Conditions | Yield |
|---|---|
| Stage #1: 5-tert-Butoxycarbonylamino-3-methyl-thiophene-2-carboxylic acid ethyl ester With trifluoroacetic acid In dichloromethane at 0℃; for 2h; Stage #2: With sodium hydroxide; water In ethyl acetate Product distribution / selectivity; | 89% |
- 13509-28-9
S-methyl O-phenyl carbonothioate
- 1885-14-9
phenyl chloroformate
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride at 20℃; for 1h; | 78% |
| Conditions | Yield |
|---|---|
| at 30℃; | |
| With toluene |
- 861340-55-8
carbonic acid phenyl ester-trichloromethyl ester
A
- 75-44-5
phosgene
B
- 1885-14-9
phenyl chloroformate
| Conditions | Yield |
|---|---|
| at 180 - 210℃; |
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- 431-03-82,3-Butanedione
- 104-01-8Benzeneaceticacid, 4-methoxy-
- 136-40-3Phenazopyridine hydrochloride
- 110-46-3Isoamyl nitrite
- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
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Specification
The Phenyl chlorocarbonate, with the CAS registry number 1885-14-9 and EINECS registry number 217-547-8, has the systematic name of phenyl carbonochloridate. And the molecular formula of this chemical is C16H36ClN. It is a kind of clear liquid with a strong odor, and belongs to the following product categories: Miscellaneous; Organics; Chloroformates. In addition, it is sensitive to moisture, and should be stored in the refrigerator. Besides, it is used as reagents for organic synthesis.
The physical properties of Phenyl chlorocarbonate are as following: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.02; (6)ACD/BCF (pH 7.4): 62.02; (7)ACD/KOC (pH 5.5): 667.87; (8)ACD/KOC (pH 7.4): 667.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 37.81 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 14.98×10-24cm3; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.283 g/cm3; (19)Flash Point: 79 °C; (20)Enthalpy of Vaporization: 42.28 kJ/mol; (21)Boiling Point: 186.5 °C at 760 mmHg; (22)Vapour Pressure: 0.66 mmHg at 25°C.
Preparation of Phenyl chlorocarbonate: It can be prepared by phenol and phosgene. Dissolve phenol in chloroform, and then pass phosgene. Dilute with water after addition of equimolar N,N-Dimethylaniline. Wash the oil layer with diluted hydrochloric acid and water, and then dry with anhydrous calcium chloride. Heat to get rid of chloroform, and collect the distillate in 74-75°C(1.73kPa) after reduced pressure distillation. The distillate is the product you desired. And the yield is 90%.
Uses of Phenyl chlorocarbonate: It can react with phenylhydrazine to produce 3-phenyl-carbazic acid phenyl ester. This reaction will need solvents diethyl ether and tetrahydrofuran. The reaction time is 0.5 hours with heating, and the yield is about 32%.
You should be cautious while dealing with this chemical. If contact with water, it will liberate toxic gas. It irritates skin, and has risk of serious damage to eyes. It is very toxic by inhalation, and may also cause burns. In addition, it is harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cl)Oc1ccccc1
(2)InChI: InChI=1/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
(3)InChIKey: AHWALFGBDFAJAI-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC | inhalation | > 800mg/m3/10M (800mg/m3) | National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. NDCrc-132, Pg. Dec, 1942. | |
| rabbit | LD50 | skin | 3970uL/kg (3.97mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
| rat | LCLo | inhalation | 44ppm/4H (44ppm) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
| rat | LD50 | oral | 1410uL/kg (1.41mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. |