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2,4,6-Trichloropyrimidine

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Name

2,4,6-Trichloropyrimidine

EINECS 223-183-0
CAS No. 3764-01-0 Density 1.641 g/cm3
PSA 25.78000 LogP 2.43680
Solubility Insoluble in water Melting Point 23-25 °C(lit.)
Formula C4HCl3N2 Boiling Point 212.7 °C at 760 mmHg
Molecular Weight 183.424 Flash Point 102.5 °C
Transport Information UN1759 Appearance clear colorless to yellowish liquid after melting
Safety 26-36 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 3764-01-0 (2,4,6-Trichloropyrimidine) Hazard Symbols HarmfulXn
Synonyms

AI3-26566;CCRIS 7597;NSC 6494;

Article Data 28

2,4,6-Trichloropyrimidine Synthetic route

104-90-5

5-ethyl-2-methyl-pyridine

67-52-7

BARBITURIC ACID

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
With anhydrous phosphorus trichloride; chlorine; trichlorophosphate96%
67-52-7

BARBITURIC ACID

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
93%
With 1-methyl-pyrrolidin-2-one; anhydrous phosphorus trichloride; chlorine; trichlorophosphate90%
With anhydrous phosphorus trichloride; chlorine; trichlorophosphate In water81%
67-52-7

pyrimidine-2,4,6-triol

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
With N,N-dimethyl-aniline; trichlorophosphate for 3h; Reflux;85%
56-05-3

2-Amino-4,6-dichloropyrimidine

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
Stage #1: 2-Amino-4,6-dichloropyrimidine With tert.-butylnitrite In N,N-dimethyl-formamide; acetonitrile at 20℃; Sandmeyer Reaction; Flow reactor;
Stage #2: With copper dichloride In ethylene glycol; N,N-dimethyl-formamide; acetonitrile at 82℃; Sandmeyer Reaction; Flow reactor;
20%
824-72-6

P,P-dichlorophenylphosphine oxide

67-52-7

BARBITURIC ACID

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
at 185℃;
67-52-7

BARBITURIC ACID

15493-07-9

dichlorotriphenoxyphosphorane

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
at 200℃;
141-82-2

malonic acid

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
With trichlorophosphate
67-52-7

BARBITURIC ACID

3764-01-0

2,4,6-trichloropyrimidine

Conditions
ConditionsYield
at 130 - 140℃; im Rohr;
141-82-2

malonic acid

A

3764-01-0

2,4,6-trichloropyrimidine

B

67-52-7

BARBITURIC ACID

141-82-2

malonic acid

A

3764-01-0

2,4,6-trichloropyrimidine

B

67-52-7

BARBITURIC ACID

C

C-acetyl-barbituric acid

C-acetyl-barbituric acid

2,4,6-Trichloropyrimidine Specification

The 2,4,6-Trichloropyrimidine, with the CAS registry number 3764-01-0 and EINECS registry number 223-183-0, belongs to the product categories: Pyridines, Pyrimidines, Purines and Pteredines; Organics; Pharmacetical; Pyridine; Pyrimidine; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrimidines; Pyrimidines Heterocyclic Building Blocks. It is a kind of clear colorless to yellowish liquid after melting, and the molecular formula of the chemical is C4HCl3N2.

The characteristics of 2,4,6-Trichloropyrimidine are as followings: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.26; (6)ACD/BCF (pH 7.4): 18.26; (7)ACD/KOC (pH 5.5): 278.37; (8)ACD/KOC (pH 7.4): 278.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 37.12 cm3; (15)Molar Volume: 111.7 cm3; (16)Polarizability: 14.71×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.641 g/cm3; (19)Flash Point: 102.5 °C; (20)Enthalpy of Vaporization: 43.07 kJ/mol; (21)Boiling Point: 212.7 °C at 760 mmHg; (22)Vapour Pressure: 0.248 mmHg at 25°C.

Uses of 2,4,6-Trichloropyrimidine: It can react with methanol; sodium salt to produce 4-chloro-2,6-dimethoxy-pyrimidine. This reaction will need reagent methanol, and the yield is about 80%.   

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c(nc(nc1Cl)Cl)Cl
(2)InChI: InChI=1/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1H
(3)InChIKey: DPVIABCMTHHTGB-UHFFFAOYAK

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