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1,2-Benzenedicarbonitrile,4,5-dichloro-
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Name

1,2-Benzenedicarbonitrile,4,5-dichloro-

 EINECS N/A
CAS No. 139152-08-2 Density 1.48g/cm3
PSA 47.58000 LogP 2.73676
Solubility N/A Melting Point 180-184 °C(lit.)
Formula C8H2Cl2N2 Boiling Point 312.4 °C at 760 mmHg
Molecular Weight 197.023 Flash Point 141.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 139152-08-2 (4,5-DICHLOROPHTHALONITRILE) Hazard Symbols HarmfulXn； IrritantXi
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;

Article Data 6

1,2-Benzenedicarbonitrile,4,5-dichloro- Synthetic route

147699-62-5

4,5-dichloro-1,2-benzenedicarboxamide

139152-08-2

4,5-dichlorophthalonitrile

Conditions
ConditionsYield
With trichlorophosphate In pyridine; methanol; water86%
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
75-44-5

phosgene

4.5-dichloro-phthalic acid diamide

4.5-dichloro-phthalic acid diamide

139152-08-2

4,5-dichlorophthalonitrile

Conditions
ConditionsYield
With N,N-dimethyl-aniline; chlorobenzene
942-06-3

4,5-dichlorophthalic anhydride

139152-08-2

4,5-dichlorophthalonitrile

Conditions
ConditionsYield
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
15997-89-4

4,5-dichlorophthalimide

hydrazine hydrate (1 mol)

hydrazine hydrate (1 mol)

139152-08-2

4,5-dichlorophthalonitrile

Conditions
ConditionsYield
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
56962-08-4

4,5-dichlorophthalic acid

139152-08-2

4,5-dichlorophthalonitrile

Conditions
ConditionsYield
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
15997-89-4

4,5-dichlorophthalimide

139152-08-2

4,5-dichlorophthalonitrile

Conditions
ConditionsYield
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
34301-54-7

1-Adamantanethiol

139152-08-2

4,5-dichlorophthalonitrile

1417158-52-1

C28H32N2S2

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 20h;99%
18979-76-5

n-Heptyl Resorcinol

139152-08-2

4,5-dichlorophthalonitrile

4,5-bis(3-heptyloxyphenoxy)phthalonitrile

Conditions
ConditionsYield
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%
139152-08-2

4,5-dichlorophthalonitrile

2396-68-1

4-t-butylbenzenethiol

1130308-49-4

3,6-bis[(tert-butylphenyl)sulfanyl]phthalonitrile

Conditions
ConditionsYield
With potassium carbonate In dimethyl sulfoxide at 20℃; for 20h;98%
928880-37-9

2,3-dihydroxytriptycene

139152-08-2

4,5-dichlorophthalonitrile

4,5-(1,2-dioxytriptycene)phthalonitrile

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 6h; Inert atmosphere;98%

1,2-Benzenedicarbonitrile,4,5-dichloro- Specification

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

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