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| CAS No.: | 2131-55-7 |
|---|---|
| Name: | 4-CHLOROPHENYL ISOTHIOCYANATE |
| Article Data: | 147 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4ClNS |
| Molecular Weight: | 169.634 |
| Synonyms: | Isothiocyanicacid, p-chlorophenyl ester (6CI,8CI);1-Chloro-4-isothiocyanatobenzene;4-Chlorophenyl isothiocyanate;NSC 20213;Sch 20350;p-Chlorophenylisothiocyanate; |
| EINECS: | 218-358-3 |
| Density: | 1.218 g/cm3 |
| Melting Point: | 42-44 °C(lit.) |
| Boiling Point: | 250.235 °C at 760 mmHg |
| Flash Point: | 105.139 °C |
| Appearance: | light yellow crystalline mass |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/24-36/37/38-42 |
| Safety: | 22-26-36/37/39-45 |
| Transport Information: | UN 2206 6.1/PG 2 |
| PSA: | 44.45000 |
| LogP: | 3.07430 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 28123-63-9
4-chlorobenzohydroximoyl chloride
- 2131-55-7
4-Chlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With triethylamine; thiourea In tetrahydrofuran Ambient temperature; | 100% |
- 75-15-0
carbon disulfide
- 31641-65-3
N-p-chlorophenyltriphenylphosphinimine
- 2131-55-7
4-Chlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| In benzene for 2h; Heating; | 96% |
- 590-28-3
potassium cyanate
- 1075256-87-9
5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-chlorophenyl)-2-thioxo-1,3-thiazolidin-4-one
A
- 1075256-95-9
2,4-bis[2-(4-bromophenyl)-2-oxoethylidene]cyclobutane-1,3-dione
B
- 2131-55-7
4-Chlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| In 1,4-dioxane; methanol at 90℃; for 0.416667h; | A n/a B 95% |
- 43009-19-4
p-chlorophenyldithiocarbamic acid triethylamine salt
- 2131-55-7
4-Chlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With iodine; triethylamine In acetonitrile at 5℃; Cooling with ice; | 94% |
| With [bis(acetoxy)iodo]benzene; triethylamine In acetonitrile Cooling with ice; | 93% |
| With sodium persulfate; potassium carbonate In water at 20℃; for 1h; Green chemistry; chemoselective reaction; | 85% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In dichloromethane; water at 0 - 20℃; for 1h; | 92% |
| With sodium hydrogencarbonate In dichloromethane; water at 0 - 20℃; for 1.5h; | 81% |
| With sodium hydrogencarbonate In dichloromethane; water at 0 - 20℃; for 1.5h; | 81% |
- 89913-67-7
4-chlorophenyldithiocarbamate sodium salt
- 4903-36-0
N-phenyl-benzimidoyl chloride
A
- 2131-55-7
4-Chlorophenyl isothiocyanate
B
- 636-04-4
N-Phenylbenzothioamide
| Conditions | Yield |
|---|---|
| In diethyl ether 0 deg C to r.t.; | A 83% B 92% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; 4-chloro-aniline With potassium carbonate In water at 40℃; for 6h; 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; | 92% |
| Stage #1: carbon disulfide; 4-chloro-aniline With 1,4-diaza-bicyclo[2.2.2]octane In toluene at 20℃; for 8h; Stage #2: With bis(trichloromethyl) carbonate In dichloromethane at -5℃; Reflux; | 84.7% |
| With potassium hydroxide at 20℃; for 1.5h; Milling; Green chemistry; | 75% |
- 15867-09-1
(4-chloro-phenyl)-dithiocarbamic acid
- 2131-55-7
4-Chlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine In acetonitrile Cooling with ice; | 92% |
| With benzene-1,3,5-tricarboxylic acid In dichloromethane | |
| With bis(trichloromethyl) carbonate In dichloromethane | |
| With bis(trichloromethyl) carbonate In dichloromethane at -5℃; for 8h; Reflux; | |
| With cobalt(II) chloride hexahydrate; sodium hydrogencarbonate In ethyl acetate at 20℃; for 1h; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In toluene for 1h; Heating; | 91% |
| With dilauryl peroxide In 1,2-dichloro-ethane for 1h; Reagent/catalyst; Reflux; | |
| Multi-step reaction with 2 steps 1: dilauryl peroxide / 1,2-dichloro-ethane / 1 h / Reflux 2: dilauryl peroxide / 1,2-dichloro-ethane / 1 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: dilauryl peroxide / 1,2-dichloro-ethane / 1 h / Reflux 2: dilauryl peroxide / 1,2-dichloro-ethane / 1 h / Reflux View Scheme | |
| With mercury(II) oxide In diethyl ether at 20℃; for 1h; |
| Conditions | Yield |
|---|---|
| With sulfur; rhodium hydrido (PEt3)3 complex In acetone for 8h; Heating; | 87% |
| With selenium; sulfur; triethylamine In tetrahydrofuran for 1h; Heating; | 83% |
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Chemistry
Chemical Name: 4-Chlorophenyl isothiocyanate
IUPAC NAME: 1-Chloro-4-isothiocyanatobenzene
CAS No.: 2131-55-7
EINECS: 218-358-3
RTECS: NX8473000
Molecular Formula: C7H4ClNS
Molecular Weight: 169.63 g/mol
Melting Point: 42-44 °C(lit.)
Density: 1.21 g/cm3
Flash Point: 105.1 °C
Boiling Point: 250.2 °C at 760 mmHg
Storage temp.: Refrigerator (+4°C)
Sensitive: Moisture Sensitive
Following is the structure of Isothiocyanic acid, p-chlorophenyl ester (2131-55-7):
Product Categories about Isothiocyanic acid, p-chlorophenyl ester (2131-55-7) are Organic Building Blocks ; Protein Sequencing ; Protein Structural Analysis ; Reagents for Protein SequencingOrganic Building Blocks ; Sulfur Compounds ; Thiocyanates/Isothiocyanates
The chemical synonymous of Isothiocyanic acid, p-chlorophenyl ester (2131-55-7) are P-Chlorophenyl isothiocyanate ; 1-Chloro-4-isothiocyanato-benzene ; 4-Chlorophenyl isothiocyanate ; Akos Bbs-00004437 ; Isothiocyanic acid 4-chlorophenyl ester ; 4-Chlor-phenyl-isothiocyanat ; Benzene, 1-chloro-4-isothiocyanato- ; Isothiocyanic acid, P-Chlorophenyl ester
Toxicity Data With Reference
| 1. | ipr-rat LDLo:100 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 16 (1966),870. | ||
| 2. | ipr-mus LDLo:100 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 21 (1971),121. |
Safety Profile
Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and SOx. See also THIOCYANATES.
Hazard Codes:
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Risk Statements about Isothiocyanic acid, p-chlorophenyl ester (2131-55-7):
R23/24/25 Toxic by inhalation, in contact with skin and if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
R42 May cause sensitization by inhalation.
Safety Statements about Isothiocyanic acid, p-chlorophenyl ester (2131-55-7):
S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
sAttention:
1. Storage: Keep refrigerated. (Store below 4°C/39°F.) Store in a tightly closed container. Store in a dry area. Store protected from moisture. Store under an inert atmosphere.
2. Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.