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6590-96-1

Basic Information
CAS No.: 6590-96-1
Name: 2,4-DICHLOROPHENYL ISOTHIOCYANATE
Article Data: 23
Molecular Structure:
Molecular Structure of 6590-96-1 (2,4-DICHLOROPHENYL ISOTHIOCYANATE)
Formula: C7H3Cl2NS
Molecular Weight: 204.08
Synonyms: 2,4-Dichlorophenyl isothiocyanate;Isothiocyanicacid, 2,4-dichlorophenyl ester (7CI,8CI);2,4-Dichloro-1-isothiocyanatobenzene;
EINECS: 229-527-6
Density: 1.37 g/cm3
Melting Point: 36-40 °C(lit.)
Boiling Point: 288.8 °C at 760 mmHg
Flash Point: 128.5 °C
Appearance: White crystalline solid
Hazard Symbols: CorrosiveC
Risk Codes: 34-42
Safety: 22-26-36/37/39-45
Transport Information: UN 3261 8/PG 3
PSA: 44.45000
LogP: 3.72770
Synthetic route
2131-55-7

4-Chlorophenyl isothiocyanate

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
With 2,6-di-tert-butyl-4-methyl-phenol; copper dichloride In tetrahydrofuran at 20℃; for 6h;75%
75-15-0

carbon disulfide

554-00-7

2,4-Dichloroaniline

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
Stage #1: carbon disulfide; 2,4-Dichloroaniline In acetone at 20℃;
Stage #2: With iron(II) sulfate; triethylamine In acetone chemoselective reaction;
79%
Stage #1: carbon disulfide; 2,4-Dichloroaniline 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;
60%
Stage #1: carbon disulfide; 2,4-Dichloroaniline With 1,4-diaza-bicyclo[2.2.2]octane In toluene
Stage #2: With benzene-1,3,5-tricarboxylic acid In chloroform
56356-90-2

C7H5Cl2NS2

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
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 bis(trichloromethyl) carbonate In dichloromethane
With bis(trichloromethyl) carbonate In dichloromethane at 20℃; for 2h; Cooling with ice;
463-71-8

thiophosgene

554-00-7

2,4-Dichloroaniline

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
Stage #1: 2,4-Dichloroaniline With sodium carbonate In chloroform Cooling with ice;
Stage #2: thiophosgene In chloroform for 2h; Cooling with ice;
99%
With chloroform Verruehren einer waessr. Suspension;
In chloroform at 20℃; for 2h;
1449510-30-8

o-phenyl (2,4-dichlorophenyl)carbamothioate

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 20℃; for 1h;99%
554-00-7

2,4-Dichloroaniline

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1,4-diaza-bicyclo[2.2.2]octane / toluene
2: benzene-1,3,5-tricarboxylic acid / dichloromethane
View Scheme
Multi-step reaction with 2 steps
1: 1,4-diaza-bicyclo[2.2.2]octane / toluene
2: bis(trichloromethyl) carbonate / dichloromethane
View Scheme
Multi-step reaction with 2 steps
1: tetrahydrofuran / Reflux
2: sodium hydroxide / dichloromethane / 1 h / 20 °C
View Scheme
554-00-7

2,4-Dichloroaniline

1005-56-7

phenylcarbonochloridothioate

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 0 - 20℃; for 73h;21%
N-phenyl-N'-<2.4-dichloro-phenyl>-thiourea

N-phenyl-N'-<2.4-dichloro-phenyl>-thiourea

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
With sulfuric acid Destillieren mit Wasserdampf;
7664-93-9

sulfuric acid

13528-25-1

N-(2,4-dichlorophenyl)-N'-phenylthiourea

A

103-72-0

phenyl isothiocyanate

B

6590-96-1

2, 4-dichlorophenyl isothiocyanate

Conditions
ConditionsYield
Destillieren des Gemisches mit Wasserdampf;

methyl 2-((1s,4s)-4-(5-(2-hydrazinyl-2-oxoacetamido)pyridin-2-yloxy)cyclohexyl)acetate

6590-96-1

2, 4-dichlorophenyl isothiocyanate

methyl 2-((1s,4s)-4-(5-(5-(2,4-dichlorophenylamino)-1,3,4-oxadiazole-2-carboxamido)pyridin-2-yloxy)cyclohexyl)acetate

Conditions
ConditionsYield
Stage #1: methyl 2-((1s,4s)-4-(5-(2-hydrazinyl-2-oxoacetamido)pyridin-2-yloxy)cyclohexyl)acetate; 2, 4-dichlorophenyl isothiocyanate In N,N-dimethyl-formamide at 45℃; for 1.5h;
Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 85℃; for 0.75h;
100%
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    Benzene,2,4-dichloro-1-isothiocyanato-

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    Manufacturer,strong R&D,professional team Storage:Store in a cool, dry place. Store in a tightly closed container. Package:according to your requirement Application:ZhiShang Chemical is owned by ZhiShang Group, is a professional new-type chemicals en

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    high purity Application:Drug intermediates Materials intermediates and active molecules

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    2,6-DICHLOROPHENYL ISOTHIOCYANATE

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    Benzene,2,4-dichloro-1-isothiocyanato-

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    2,4-dichlorophenyl isothiocyanate

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Specification

The CAS register number of Benzene,2,4-dichloro-1-isothiocyanato- is 6590-96-1. It also can be called as Isothiocyanicacid, 2,4-dichlorophenyl ester (7CI,8CI) and the systematic name about this chemical is 2,4-dichloro-1-isothiocyanatobenzene. The molecular formula about this chemical is C7H3Cl2NS and the molecular weight is 204.08. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates and so on.

Physical properties about Benzene,2,4-dichloro-1-isothiocyanato- are: (1)ACD/LogP: 4.47; (2)ACD/LogD (pH 5.5): 4.47; (3)ACD/LogD (pH 7.4): 4.47; (4)ACD/BCF (pH 5.5): 1464.37; (5)ACD/BCF (pH 7.4): 1464.37; (6)ACD/KOC (pH 5.5): 6420.54; (7)ACD/KOC (pH 7.4): 6420.54; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å2; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 51.83 cm3; (13)Molar Volume: 148.6 cm3; (14)Polarizability: 20.54x10-24cm3; (15)Surface Tension: 40.9 dyne/cm; (16)Density: 1.37 g/cm3; (17)Flash Point: 128.5 °C; (18)Enthalpy of Vaporization: 50.69 kJ/mol; (19)Boiling Point: 288.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00396 mmHg at 25 °C.

Uses of Benzene,2,4-dichloro-1-isothiocyanato-: it can be used to produce C19H15Cl2N3OS with naphthalen-1-yl-acetic acid hydrazide. This reaction will need reagent of ethanol. This reaction needs heating. The reaction time is 1 hour. The yield is about 93%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It may cause sensitization by inhalation. When you are using it, do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(Cl)ccc1\N=C=S
(2)InChI: InChI=1/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
(3)InChIKey: WVBNZZHGECFCSH-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
(5)Std. InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N