Product Name

  • Name

    2,4,6-Trichlorobenzonitrile

  • EINECS
  • CAS No. 6575-05-9
  • Article Data14
  • CAS DataBase
  • Density 1.54 g/cm3
  • Solubility
  • Melting Point 80-82 °C
  • Formula C7H2Cl3N
  • Boiling Point 303.1 °C at 760 mmHg
  • Molecular Weight 206.459
  • Flash Point 136.4 °C
  • Transport Information
  • Appearance
  • Safety 26-36/37/39-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 6575-05-9 (2,4,6-Trichlorobenzonitrile)
  • Hazard Symbols IrritantXi
  • Synonyms 2,4,6-Trichlorobenzonitrile;
  • PSA 23.79000
  • LogP 3.51848

Synthetic route

1,3,5-trichloro-2-(chloromethyl)benzene
17293-03-7

1,3,5-trichloro-2-(chloromethyl)benzene

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

Conditions
ConditionsYield
With ammonia at 638℃; for 8h; Reagent/catalyst;94.6%
1,3,5-trichloro-2-iodobenzene
6324-50-1

1,3,5-trichloro-2-iodobenzene

dicyanozinc
557-21-1

dicyanozinc

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 85℃;84%
2,4,6-trichloro-benzaldehyde-oxime
22241-21-0

2,4,6-trichloro-benzaldehyde-oxime

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

Conditions
ConditionsYield
With melamine-formaldehyde supported H2SO4 for 0.0666667h; Microwave irradiation;80%
2,4,6-trichloro-benzoic acid amide
23400-04-6

2,4,6-trichloro-benzoic acid amide

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

Conditions
ConditionsYield
With aluminium trichloride; sodium chloride
2,4,6-trichloroaniline
634-93-5

2,4,6-trichloroaniline

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

Conditions
ConditionsYield
With hydrogenchloride Behandlung der Diazoniumchloridloesung mit Kaliumkupfercyanuerloesung;
diazotized 2.4.6-trichloro-aniline

diazotized 2.4.6-trichloro-aniline

potassium cyanocuprate(I)

potassium cyanocuprate(I)

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichloro-benzenediazonium; chloride
27093-67-0

2,4,6-trichloro-benzenediazonium; chloride

potassium cyanocuprate(I)

potassium cyanocuprate(I)

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

aniline
62-53-3

aniline

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: CHCl3; chlorine
2: hydrochloric acid / Behandlung der Diazoniumchloridloesung mit Kaliumkupfercyanuerloesung
View Scheme
ethyl bromide
74-96-4

ethyl bromide

propyl bromide
106-94-5

propyl bromide

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichlorobenzaldehyde
24473-00-5

2,4,6-trichlorobenzaldehyde

Conditions
ConditionsYield
With formic acid; nickel-aluminum alloy; water at 100℃; for 4h;93%
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

(2,4,6-trichlorophenyl)methanamine
101084-06-4

(2,4,6-trichlorophenyl)methanamine

Conditions
ConditionsYield
With ammonium hydroxide; hydrogen In water; isopropyl alcohol at 60 - 80℃; under 7500.75 Torr;75%
With potassium hydroxide; chromium(II) acetate
With borane-THF In tetrahydrofuran at 40℃; for 2h;
Stage #1: 2,4,6-Trichlorobenzonitrile With diborane In tetrahydrofuran at 40℃; for 2h;
Stage #2: With methanol In tetrahydrofuran at 20℃; for 0.5h;
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichlorobenzoic acid
50-43-1

2,4,6-trichlorobenzoic acid

Conditions
ConditionsYield
With hydrogenchloride at 200℃; im Druckrohr;
With sulfuric acid; water; acetic acid
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichloro-benzoic acid amide
23400-04-6

2,4,6-trichloro-benzoic acid amide

Conditions
ConditionsYield
With sulfuric acid
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

A

2-Chlorobenzonitrile
873-32-5

2-Chlorobenzonitrile

B

2,6-dichloro-benzonitrile
1194-65-6

2,6-dichloro-benzonitrile

C

benzonitrile
100-47-0

benzonitrile

D

2,4-dichlorobenzylnitrile
6574-98-7

2,4-dichlorobenzylnitrile

Conditions
ConditionsYield
With (C2H5)3NH2CO2; palladium on activated charcoal In acetonitrile at 80℃; Yield given;
...Expand
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichloro-N-hydroxy-benzamidine

2,4,6-trichloro-N-hydroxy-benzamidine

Conditions
ConditionsYield
With hydroxylamine In methanol Addition; Heating;
hydrogenchloride
7647-01-0

hydrogenchloride

2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichlorobenzoic acid
50-43-1

2,4,6-trichlorobenzoic acid

Conditions
ConditionsYield
at 200℃;
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

C18H11Cl3N2O2

C18H11Cl3N2O2

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NH2OH / methanol / Heating
2: Et3N / tetrahydrofuran / 24 h / 25 °C
View Scheme
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,4,6-trichlorobenzoyl chloride
4136-95-2

2,4,6-trichlorobenzoyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetic acid; sulfuric acid; water
2: phosphorus (V)-chloride
View Scheme
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

1,3-bis-(2,4,6-trichloro-phenyl)-propane-1,3-dione
65305-79-5

1,3-bis-(2,4,6-trichloro-phenyl)-propane-1,3-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: acetic acid; sulfuric acid; water
2: phosphorus (V)-chloride
3: methyl magnesium halide; diethyl ether
View Scheme
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

2,2-dichloro-1,3-bis-(2,4,6-trichloro-phenyl)-propane-1,3-dione

2,2-dichloro-1,3-bis-(2,4,6-trichloro-phenyl)-propane-1,3-dione

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: acetic acid; sulfuric acid; water
2: phosphorus (V)-chloride
3: methyl magnesium halide; diethyl ether
4: aqueous NaOCl solution
View Scheme
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

4-(1,1-dimethylethyl)-benzenemethanamine
39895-55-1

4-(1,1-dimethylethyl)-benzenemethanamine

C18H19Cl3N2
1039766-00-1

C18H19Cl3N2

Conditions
ConditionsYield
With dimethylaluminum chloride In hexane; toluene at 20 - 150℃; for 0.533333h; Microwave irradiation;
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

3-{[4-(1,1-dimethylethyl)phenyl]methyl}-6-hydroxy-2-(2,4,6-trichlorophenyl)-4(3H)-pyrimidinone

3-{[4-(1,1-dimethylethyl)phenyl]methyl}-6-hydroxy-2-(2,4,6-trichlorophenyl)-4(3H)-pyrimidinone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dimethylaluminum chloride / hexane; toluene / 0.53 h / 20 - 150 °C / Microwave irradiation
2: sodium methylate / methanol; 2-methoxy-ethanol / 8 h / Heating / reflux
View Scheme
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

C26H26Cl3N3O5

C26H26Cl3N3O5

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: dimethylaluminum chloride / hexane; toluene / 0.53 h / 20 - 150 °C / Microwave irradiation
2: sodium methylate / methanol; 2-methoxy-ethanol / 8 h / Heating / reflux
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 130 °C / Microwave irradiation
View Scheme
2,4,6-Trichlorobenzonitrile
6575-05-9

2,4,6-Trichlorobenzonitrile

N-{[1-{[4-(1,1-dimethylethyl)phenyl]methyl}-4-hydroxy-6-oxo-2-(2,4,6-trichlorophenyl)-1,6-dihydro-5-pyrimidinyl]carbonyl}glycine disodium salt

N-{[1-{[4-(1,1-dimethylethyl)phenyl]methyl}-4-hydroxy-6-oxo-2-(2,4,6-trichlorophenyl)-1,6-dihydro-5-pyrimidinyl]carbonyl}glycine disodium salt

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: dimethylaluminum chloride / hexane; toluene / 0.53 h / 20 - 150 °C / Microwave irradiation
2: sodium methylate / methanol; 2-methoxy-ethanol / 8 h / Heating / reflux
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 1 h / 130 °C / Microwave irradiation
4: ethanol; water / 2 h / 20 °C
View Scheme

2,4,6-Trichlorobenzonitrile Specification

The 2,4,6-Trichlorobenzonitrile, with the CAS registry number 6575-05-9, is also known as 2,4,6-Trichlorobenzonitrile, 98% and Benzonitrile, 2,4,6-trichloro-. It belongs to the product categories of Benzene Series; Nitrile. This chemical's molecular formula is C7H2Cl3N and formula weight is 206.46. What's more, both its IUPAC name and systematic name are the same which is called 2,4,6-Trichlorobenzonitrile.

Physical properties about this chemical are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.36; (4)ACD/LogD (pH 7.4): 3.36; (5)ACD/BCF (pH 5.5): 208.94; (6)ACD/BCF (pH 7.4): 208.94; (7)ACD/KOC (pH 5.5): 1593.25; (8)ACD/KOC (pH 7.4): 1593.25; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 45.8 cm3; (15)Molar Volume: 133.6 cm3; (16)Surface Tension: 55.2 dyne/cm; (17)Density: 1.54 g/cm3; (18)Flash Point: 136.4 °C; (19)Enthalpy of Vaporization: 54.33 kJ/mol; (20)Melting Point: 80-82°C; (21)Boiling Point: 303.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000951 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and it irritates to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1Cl)C#N)Cl)Cl
(2)InChI: InChI=1S/C7H2Cl3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
(3)InChIKey: PGODHCIOIPODFE-UHFFFAOYSA-N

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