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CAS No.: | 139152-08-2 |
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Name: | 4,5-DICHLOROPHTHALONITRILE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H2Cl2N2 |
Molecular Weight: | 197.023 |
Synonyms: | 1,2-Dichloro-4,5-dicyanobenzene;1,2-Dicyano-4,5-dichlorobenzene;4,5-Dichloro-1,2-dicyanobenzene;4,5-Dichlorobenzene-1,2-dicarbonitrile;4,5-Dichlorophthalonitrile; |
Density: | 1.48g/cm3 |
Melting Point: | 180-184 °C(lit.) |
Boiling Point: | 312.4 °C at 760 mmHg |
Flash Point: | 141.1 °C |
Hazard Symbols: | Xn; Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36 |
PSA: | 47.58000 |
LogP: | 2.73676 |
4,5-dichloro-1,2-benzenedicarboxamide
4,5-dichlorophthalonitrile
Conditions | Yield |
---|---|
With trichlorophosphate In pyridine; methanol; water | 86% |
With thionyl chloride; N,N-dimethyl-formamide 1) 0 - 5 deg C, 5 h, 2) r.t., 24 h; | 75% |
With thionyl chloride In N,N-dimethyl-formamide at 0 - 20℃; for 29h; | 50% |
With thionyl chloride In N,N-dimethyl-formamide at 0℃; for 12h; Inert atmosphere; | 50% |
With thionyl chloride In N,N-dimethyl-formamide at 0℃; Inert atmosphere; | 1.48 g |
phosgene
4,5-dichlorophthalonitrile
Conditions | Yield |
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With N,N-dimethyl-aniline; chlorobenzene |
4,5-dichlorophthalic anhydride
4,5-dichlorophthalonitrile
Conditions | Yield |
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Multi-step reaction with 3 steps 1: 98 percent / formamide / 3 h / Heating 2: 72 percent / 25-33percent NH4OH / 48 h / Ambient temperature 3: 75 percent / SOCl2, DMF / 1) 0 - 5 deg C, 5 h, 2) r.t., 24 h View Scheme | |
Multi-step reaction with 3 steps 1: formamide / 3 h / Reflux 2: ammonium hydroxide / 48 h / 20 °C 3: thionyl chloride / N,N-dimethyl-formamide / 29 h / 0 - 20 °C View Scheme |
4,5-dichlorophthalimide
4,5-dichlorophthalonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 72 percent / 25-33percent NH4OH / 48 h / Ambient temperature 2: 75 percent / SOCl2, DMF / 1) 0 - 5 deg C, 5 h, 2) r.t., 24 h View Scheme |
4,5-dichlorophthalic acid
4,5-dichlorophthalonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: 93 percent / acetic anhydride / 5 h / Heating 2: 98 percent / formamide / 3 h / Heating 3: 72 percent / 25-33percent NH4OH / 48 h / Ambient temperature 4: 75 percent / SOCl2, DMF / 1) 0 - 5 deg C, 5 h, 2) r.t., 24 h View Scheme | |
Multi-step reaction with 4 steps 1: acetic anhydride / 5 h / Reflux 2: formamide / 3 h / Reflux 3: ammonium hydroxide / 48 h / 20 °C 4: thionyl chloride / N,N-dimethyl-formamide / 29 h / 0 - 20 °C View Scheme | |
Multi-step reaction with 3 steps 1: formamide / 4 h / 140 - 180 °C 2: ammonium hydroxide / dimethyl sulfoxide / 6 h / 0 - 20 °C 3: thionyl chloride / N,N-dimethyl-formamide / 12 h / 0 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 3 steps 1: formamide / 4 h / 140 - 180 °C 2: ammonia / dimethyl sulfoxide / 6 h / 25 °C / Cooling with ice 3: thionyl chloride / N,N-dimethyl-formamide / 0 °C / Inert atmosphere View Scheme |
4,5-dichlorophthalimide
4,5-dichlorophthalonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: ammonium hydroxide / 48 h / 20 °C 2: thionyl chloride / N,N-dimethyl-formamide / 29 h / 0 - 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: ammonium hydroxide / dimethyl sulfoxide / 6 h / 0 - 20 °C 2: thionyl chloride / N,N-dimethyl-formamide / 12 h / 0 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 2 steps 1: ammonia / dimethyl sulfoxide / 6 h / 25 °C / Cooling with ice 2: thionyl chloride / N,N-dimethyl-formamide / 0 °C / Inert atmosphere View Scheme |
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 20h; | 99% |
n-Heptyl Resorcinol
4,5-dichlorophthalonitrile
Conditions | Yield |
---|---|
Stage #1: n-Heptyl Resorcinol With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 0.166667h; Inert atmosphere; Stage #2: 4,5-dichlorophthalonitrile In N,N-dimethyl-formamide at 100℃; for 1.83h; Inert atmosphere; | 98.7% |
4,5-dichlorophthalonitrile
4-t-butylbenzenethiol
3,6-bis[(tert-butylphenyl)sulfanyl]phthalonitrile
Conditions | Yield |
---|---|
With potassium carbonate In dimethyl sulfoxide at 20℃; for 20h; | 98% |
2,3-dihydroxytriptycene
4,5-dichlorophthalonitrile
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 6h; Inert atmosphere; | 98% |
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The 1,2-Benzenedicarbonitrile,4,5-dichloro-, with CAS registry number 139152-08-2, belongs to the following product categories: (1)Functional Materials; (2)Phthalonitriles & Naphthalonitriles; (3)Phthalonitriles (Building Blocks for Phthalocyanines); (4)C8 to C9; (5)Cyanides/Nitriles; (6)Nitrogen Compounds. It has the systematic name of 4,5-dichlorobenzene-1,2-dicarbonitrile. And the chemical formula fo this chemical is C8H2Cl2N2.
Physical properties of 1,2-Benzenedicarbonitrile,4,5-dichloro-: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 47.58 Å2; (7)Index of Refraction: 1.603; (8)Molar Refractivity: 45.54 cm3; (9)Molar Volume: 132.4 cm3; (10)Polarizability: 18.05×10-24cm3; (11)Surface Tension: 64.2 dyne/cm; (12)Density: 1.48 g/cm3; (13)Flash Point: 141.1 °C; (14)Enthalpy of Vaporization: 55.34 kJ/mol; (15)Boiling Point: 312.4 °C at 760 mmHg; (16)Vapour Pressure: 0.000529 mmHg at 25°C.
Preparation: this chemical can be prepared by 4,5-dichloro-1,2-benzenedicarboxamide. This reaction will need reagents SOCl2, DMF. The yield is about 75%.
Uses of 1,2-Benzenedicarbonitrile,4,5-dichloro-: it can be used to produce 5,6-dichloro-isoindoline-1,3-dione-diimine. This reaction will need reagents formamide, sodium amide. The reaction temperature is 0 ℃.
When you are using this chemical, please be cautious about it as the following:
The 1,2-Benzenedicarbonitrile,4,5-dichloro- irritates to eyes, respiratory system and skin. And it is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C#N)c(C#N)cc1Cl
(2)InChI: InChI=1/C8H2Cl2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H
(3)InChIKey: SRIJSZQFAMLVQV-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H
(5)Std. InChIKey: SRIJSZQFAMLVQV-UHFFFAOYSA-N