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Cas Database |
| Name |
1,4-Phenylenediisothiocyanic acid |
EINECS | 223-741-3 |
| CAS No. | 4044-65-9 | Density | 1.2g/cm3 |
| PSA | 88.90000 | LogP | 3.15520 |
| Solubility | chloroform: clear | Melting Point |
129-131 ºC(lit.) |
| Formula | C8H4 N2 S2 | Boiling Point | 339.4°C at 760 mmHg |
| Molecular Weight | 192.265 | Flash Point | 167.2°C |
| Transport Information | N/A | Appearance | powder white |
| Safety | Poison by ingestion and intraperitoneal routes. Human systemic effects by ingestion: hallucinations, nausea. When heated to decomposition it emits very toxic fumes of NOx, CN−, and SOx. See also THIOCYANATES. | Risk Codes | 22-36/37/38-42 |
| Molecular Structure |
|
Hazard Symbols |
 Xn Xi
|
| Synonyms |
Isothiocyanicacid, p-phenylene ester (6CI,7CI,8CI); 1,4-Diisothiocyanatobenzene; Bitoscanat;Bitoscanate; Jonit; PDITC; Phenylene-1,4-diisothiocyanate; WM 842; p-Phenylenebisisothiocyanate; p-Phenylene diisothiocyanate |
Article Data | 17 |
1,4-Phenylenediisothiocyanic acid Synthetic route
- 19972-69-1
N,N'-(1,4-Phenylene)bis(methyldithiocarbamate)
- 4044-65-9
1 ,4-phenylenediisothiocyanate
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; mercury(II) oxide In N,N-dimethyl-formamide at 40℃; for 4h; also with other bis(dithiocarbamates) to form the corresponding p-arylenediisothiocyanates; | 83% |
| With ammonium hydroxide; mercury(II) oxide In N,N-dimethyl-formamide at 40℃; for 4h; | 83% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; 1,4-phenylenediamine With triethylamine In tetrahydrofuran at 0 - 20℃; for 16h; Stage #2: With p-toluenesulfonyl chloride In tetrahydrofuran at 0 - 20℃; for 16h; | 72% |
| Stage #1: carbon disulfide; 1,4-phenylenediamine With ammonium hydroxide at 0 - 5℃; Stage #2: With lead(II) nitrate | |
| With ammonium hydroxide und Eintragen des Reaktionsloesung in wss.Eisen(III)-chlorid-Loesung; |
- 75-15-0
carbon disulfide
- 100-01-6
4-nitro-aniline
A
- 4044-65-9
1 ,4-phenylenediisothiocyanate
B
- 2131-61-5
p-nitrophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; 4-nitro-aniline With potassium carbonate In water at 40℃; for 72h; Inert atmosphere; Stage #2: With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water; N,N-dimethyl-formamide at 0℃; Inert atmosphere; Stage #3: With sodium hydroxide In dichloromethane; water pH=11; Inert atmosphere; | A 50% B 13% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; phosphonic acid diethyl ester In toluene at 110℃; for 16h; Schlenk technique; Green chemistry; | 32% |
| Conditions | Yield |
|---|---|
| With chloroform | |
| In acetone Ambient temperature; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 463-71-8
thiophosgene
- 107167-58-8
N-(p-aminophenyl)-N',N"-dicarbomethoxyguanidine
A
- 17616-33-0
dimethyl N,N'-carbonylbis(carbamate)
B
- 4044-65-9
1 ,4-phenylenediisothiocyanate
| Conditions | Yield |
|---|---|
| In 1,4-dioxane; water 1) 5 deg C, 2) r.t., overnight; |
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran Ambient temperature; Yield given; |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide Behandeln des Reaktionsprodukts mit Natrium-chloracetat und ZnCl2 in H2O bei pH 7; |
1,4-Phenylenediisothiocyanic acid Chemical Properties
Chemical Name: 1,4-Phenylene diisothiocyanate
IUPAC NAME: 1,4-Diisothiocyanatobenzene
CAS No.: 4044-65-9
EINECS: 223-741-3
RTECS: NX9150000
Molecular Formula: C8H4N2S2
Molecular Weight: 192.26 g/mol
Melting Point: 129-131 °C(lit.)
Density: 1.2 g/cm3
Flash Point: 167.2 °C
Boiling Point: 339.4 °C at 760 mmHg
Storage temp.: -20°C
Sensitive: Moisture Sensitive
Following is the structure of 1,4-Phenylenediisothiocyanic acid (CAS No.4044-65-9):
The chemical synonymous of 1,4-Phenylenediisothiocyanic acid (CAS No.4044-65-9) are 1,4-Diisothiocyanato-Benzen ; 1,4-Diisothiocyanatobenzene[Qr] ; 1,4-Phenylenedi-Isothiocyanicaci ; 16842(Uspddn)[Qr] ; Ai3-28258[Qr] ; Benzene, 1,4-Diisothiocyanato- ; Benzene,1,4-Diisothiocyanato-[Qr] ; Biscomate
1,4-Phenylenediisothiocyanic acid Toxicity Data With Reference
| 1. | orl-hmn TDLo:3 mg/kg:CNS,GIT | JTMHA9 Journal of Tropical Medicine and Hygiene. 72 (1969),252. | ||
| 2. | orl-rat LD50:21 mg/kg | JTMHA9 Journal of Tropical Medicine and Hygiene. 72 (1969),253. | ||
| 3. | orl-mus LD50:230 mg/kg | FAZMAE Fortschritte der Arzneimittelforschung. 17 (1973),108. | ||
| 4. | ipr-mus LD50:21 mg/kg | FAZMAE Fortschritte der Arzneimittelforschung. 17 (1973),108. |
1,4-Phenylenediisothiocyanic acid Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List. EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.
1,4-Phenylenediisothiocyanic acid Safety Profile
Poison by ingestion and intraperitoneal routes. Human systemic effects by ingestion: hallucinations, nausea. When heated to decomposition it emits very toxic fumes of NOx, CN−, and SOx. See also THIOCYANATES.
Hazard Note: Irritant
Hazard Codes: 
Xn 
Xi
Risk Statements about 1,4-Phenylenediisothiocyanic acid (CAS No.4044-65-9):
R22:Harmful if swallowed.
R42:May cause sensitization by inhalation.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements about 1,4-Phenylenediisothiocyanic acid (CAS No.4044-65-9):
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves.
Attention:
1. Storage: Store in a cool, dry place. Keep container closed when not in use.
2. Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
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