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Cas Database |
| Name |
Benzyl isothiocyanate |
EINECS | 210-753-9 |
| CAS No. | 622-78-6 | Density | 1.02 g/cm3 |
| PSA | 44.45000 | LogP | 2.28940 |
| Solubility | Hydrolyzes in water. | Melting Point |
41 °C |
| Formula | C8H7NS | Boiling Point | 243.8 °C at 760 mmHg |
| Molecular Weight | 149.216 | Flash Point | 100.4 °C |
| Transport Information | 2810 | Appearance | Clear yellow liquid |
| Safety | 26-36/37/39 | Risk Codes | 20/21/22-36/37/38-42/43 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, C, T
|
| Synonyms |
Isothiocyanicacid, benzyl ester (6CI,8CI);(Isothiocyanatomethyl)benzene;1-(Isothiocyanatomethyl)benzene;Benzyl isothiocyanate;Benzyl mustardoil;NSC 118976;Phenylmethyl isothiocyanate;Tromacaps;Tromalyt;Urogran; |
Article Data | 156 |
Benzyl isothiocyanate Synthetic route
| Conditions | Yield |
|---|---|
| In N,N,N,N,N,N-hexamethylphosphoric triamide | 100% |
| In acetonitrile at 60℃; for 1h; Solvent; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; benzylamine With potassium carbonate In water at 20℃; for 1h; Inert atmosphere; Stage #2: With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water at 0℃; for 0.5h; Inert atmosphere; Stage #3: With sodium hydroxide In dichloromethane; water pH=11; Inert atmosphere; | 99% |
| Stage #1: carbon disulfide; benzylamine In dimethyl sulfoxide for 0.25h; Inert atmosphere; Stage #2: With N-benzyl-trimethylammonium hydroxide In dimethyl sulfoxide for 2h; Inert atmosphere; | 97% |
| Stage #1: carbon disulfide; benzylamine With triethylamine In dichloromethane at 20℃; for 0.0833333h; Stage #2: With 4‐(4,6‐dimethoxy‐1,3,5‐triazin‐2‐yl)‐4‐methylmorpholinium toluene‐4‐sulfonate In dichloromethane at 90℃; for 0.05h; Reagent/catalyst; Microwave irradiation; | 92% |
- 333-20-0
potassium thioacyanate
- 100-44-7
benzyl chloride
A
- 3012-37-1
benzyl thiocyanate
B
- 622-78-6
Benzyl isothiocyanate
| Conditions | Yield |
|---|---|
| bis-aza-crown II In 1,2-dichloro-benzene at 180℃; for 1.83333h; Substitution; Benzylation; | A 98% B 2% |
| With bis(triphenylphosphine)iminium chloride In 1,2-dichloro-benzene at 180℃; for 3h; | A n/a B 82.1% |
| With benzyltrimethylammonium chloride In 1,2-dichloro-benzene at 180℃; for 1.5h; Product distribution; var. quaternary ammonium salts (also dibenzo-18-crown-6 with quaternary ammonium groups); var. reaction time; | A 80% B 20% |
- 43009-20-7
benzyldithiocarbamate triethylamine salt
- 622-78-6
Benzyl isothiocyanate
| Conditions | Yield |
|---|---|
| With iodine; triethylamine In acetonitrile at 5℃; Cooling with ice; | 97% |
| With sodium persulfate; potassium carbonate In water at 20℃; for 1h; Green chemistry; chemoselective reaction; | 97% |
| With [bis(acetoxy)iodo]benzene; triethylamine In acetonitrile Cooling with ice; | 93% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane at 20℃; for 1h; | 97% |
- 15867-06-8
N-benzyldithiocarbamic acid
- 622-78-6
Benzyl isothiocyanate
| Conditions | Yield |
|---|---|
| With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine In acetonitrile Cooling with ice; | 96% |
| With cobalt(II) chloride hexahydrate; sodium hydrogencarbonate In ethyl acetate at 20℃; for 1h; | |
| With Togni's reagent In tetrahydrofuran at 20℃; for 1h; Schlenk technique; Inert atmosphere; | |
| With dmap; di-tert-butyl dicarbonate In ethanol at -5 - 20℃; |
- 88333-03-3, 10340-91-7
Benzyl isocyanide
- 622-78-6
Benzyl isothiocyanate
| Conditions | Yield |
|---|---|
| With sulfur; rhodium hydrido (PEt3)3 complex In acetone for 2.5h; Heating; | 95% |
| With selenium; sulfur; triethylamine In tetrahydrofuran for 1h; Heating; | 81% |
| With sulfur; triethylamine; tellurium In tetrahydrofuran for 3.5h; Heating; | 79% |
| With sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene at 40℃; for 5h; Green chemistry; | 75% |
| With sulfur; Mo(O)(S2CNEt2)2 In acetone at 56℃; for 72h; | 67% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane at 0 - 20℃; for 6h; | 95% |
| With triethylamine In dichloromethane at 0 - 20℃; for 15h; | 87% |
| Conditions | Yield |
|---|---|
| In benzene for 2h; Heating; | 93% |
| Conditions | Yield |
|---|---|
| In dichloromethane for 1h; Ambient temperature; | 92% |
Benzyl isothiocyanate Chemical Properties
Molecular Formula: C8H7NS
Molar mass: 149.21 g/mol
EINECS: 210-753-9
Density: 1.02 g/cm3
Flash Point: 100.4 °C
Index of Refraction: 1.56
Boiling Point: 243.8 °C at 760 mmHg
Vapour Pressure: 0.0491 mmHg at 25°C
Melting point: 41 °C
Storage temp: 2-8°C
Sensitive: Moisture Sensitive
Appearance: Clear yellow liquid
Structure of Benzyl isothiocyanate (622-78-6):
XLogP3-AA: 3.2
H-Bond Donor: 0
H-Bond Acceptor: 1
IUPAC Name: Isothiocyanatomethylbenzene
Canonical SMILES: C1=CC=C(C=C1)CN=C=S
InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Benzyl isothiocyanate Uses
Molsidomine (25717-80-0) is used as harmaceutical Intermediates.
Benzyl isothiocyanate Toxicity Data With Reference
| 1. | mmo-sat 150 µg/plate ABCHA6 44,3017,80 | |||
| 2. | ipr-rat LDLo:100 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 16 (1966),870. | ||
| 3. | ipr-mus LDLo:100 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 21 (1971),121. | ||
| 4. | scu-mus LD50:150 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 5 (1955),505. |
Carcinogenicity of Benzyl isothiocyanate (622-78-6) hasn't been listed as a carcinogen by NTP, IARC,ACGIH, or CA Prop 65. And its toxicological properties have not been fully investigated.You can see actual entry in RTECS for complete information.
Benzyl isothiocyanate Consensus Reports
Reported in EPA TSCA Inventory.
Benzyl isothiocyanate Safety Profile
Poison by intraperitoneal and subcutaneous routes. Intensely irritating. Mutation data reported. Moderate fire hazard via heat, flame, and oxidizers. To fight fire, use water, spray, foam, dry chemical. When heated to decomposition it emits very toxic NOx and SOx. See also ESTERS and THIOCYANATES.
Hazard Note: Corrosive/Harmful/Store under nitrogen
Hazard Codes: Xn.gif){kind=small}
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Risk Statements:
20: Harmful by inhalation
21: Harmful in contact with skin
22: Harmful if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
42: May cause sensitization by inhalation
43: May cause sensitization by skin contact
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
Benzyl isothiocyanate Specification
Benzyl isothiocyanate (622-78-6) also can be called Benzene, (isothiocyanatomethyl)- ; (Isothiocyanatomethyl)benzol ; a-Isothiocyanatotoluene ; (isothiocyanatomethyl)benzene ; Toluene, .alpha.-isothiocyanato- ; PMITC cpd .It is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Do not induce vomiting, and get medical aid immediately.Notes to physician: Treat supportively and symptomatically.
In addition, Benzyl isothiocyanate (622-78-6) can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents, and not be exposured to moist air or water and direct sunlight.And also prevent it to broken down into hazardous decomposition products: hydrogen cyanide, carbon dioxide, carbon monoxide.
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