2-Chloropyrimidine

Iupac Name：2-chloropyrimidine

Molecular Weight：114.532

Modify Date.: 2022-11-06 01:47

Introduction: 2-Chloropyrimidine is a monochlorinated pyrimidine with plant growth regulating activity. Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds. View more+

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1. Names and Identifiers

1.1 Name: 2-Chloropyrimidine
1.2 Synonyms: 2-Chloro 2-Chloro-4-deoxyuracil 2-chloropyrimide 2-chloro-pyrimidin 2-chloro-pyrimidine 2-Chloropyrimindine 2-Chloro-pyrimindine 2-choropyrimidine 2-Cl-pyrimidine 2CPY X HCL 2-pyrimidinyl chloride 2-pyrimidyl chloride chloropyrimidine chloro-pyrimidine EINECS 217-020-2 MFCD00006060 pyrimidin-2-yl chloride Pyrimidine, 2-chloro- PYRIMIDINE,2-CHLORO

1.3 CAS No.: 1722-12-9

1.4 CID: 74404

1.5 EINECS(EC#): 217-020-2

1.6 Molecular Formula: C4H3ClN2 (isomer)

1.7 Inchi: InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H

1.8 InChkey: UNCQVRBWJWWJBF-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CN=C(N=C1)Cl

1.10 Isomers Smiles: C1=CN=C(N=C1)Cl

2. Properties

2.1 Density: 1.303

2.1 Melting point: 66℃

2.1 Boiling point: 75-76℃ (10 mmHg)

2.1 Refractive index: 1.534

2.1 Flash Point: 98℃

2.1 Precise Quality: 113.99800

2.1 PSA: 25.78000

2.1 logP: 1.13000

2.1 Appearance: white to light yellow crystalline powder

2.2 Storage: Hygroscopic. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: yellowish to pale orange crystals or cryst. powder

2.4 Color/Form: Pale-yellow to Yellow-brown Solid

2.5 pKa: -1.46±0.13(Predicted)

2.6 Water Solubility: Soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Purification Methods: It has been recrystallised from *C6H6, pet ether or a mixture of both. It sublimes at 50o/18mm and can be distilled in a vacuum. [IR: Short & Thompson J Chem Soc 168 1952, Boarland & McOmie J Chem Soc 1218 1951, Beilstein 23/5 V 343.] 2-Chloropyrimidine Preparation Products And Raw materials Preparation Products

3.2 Usage: 2-Chloropyrimidine is a monochlorinated pyrimidine with plant growth regulating activity. Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/38

4.1 Safety Statements: S26;S37/39

4.1 Packing Group: III

4.1 Hazard Class: 6.1(b)

4.1 Hazard Declaration: H302-H319

4.1 RIDADR: OTH

4.1 Caution Statement: P301 + P312 + P330-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Sensitive: Moisture Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

1H NMR : parameter in acetone

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

1722-12-9Total: 15 Synthesis Route

557-01-7 88 Suppliers

1722-12-9 301 Suppliers

Literatures:
Hargreaves, Stephanie L.; Pilkington, Brian L.; Russell, Sally E.; Worthington, Paul A. Tetrahedron Letters, 2000 , vol. 41, # 10 p. 1653 - 1656
Yield: ~70%

109-12-6 218 Suppliers

1722-12-9 301 Suppliers

Literatures:
US2477409 , ; Journal of the American Chemical Society, , vol. 76, p. 1065,1067 Journal of the American Chemical Society, , vol. 73, p. 5752,5756
Yield: null

3934-20-1 342 Suppliers

1722-12-9 301 Suppliers

Literatures:
Journal of the Chemical Society, , p. 1218,1221 Yakugaku Zasshi, , vol. 70, p. 137 Chem.Abstr., , p. 5886
Yield: null

View all

8. Precursor and Product

precursor:

18217-00-0

55-81-2

7664-41-7

97-93-8

109-12-6

702-23-8

71-43-2

32779-36-5

557-01-7

1003845-06-4

10199-67-4

56-05-3

38353-09-2

3934-20-1

930-36-9

131242-36-9

View all

product :

64019-08-5

141193-13-7

4595-60-2

7504-94-1

14080-23-0

35034-15-2

68-35-9

7431-45-0

34671-83-5

557-01-7

823-09-6

13036-50-5

1090587-89-5

5621-02-3

931-61-3

66131-70-2

483324-01-2

931-63-5

289-95-2

1450-85-7

31575-35-6

4214-72-6

31462-54-1

116470-67-8

75782-22-8

3739-82-0

View all

9. Other Information

9.0 Usage: 2-Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds. It was used in the synthesis of 4?-(1,1?-(5-(2-methoxyphenoxy)-[2,2?-bipyrimidine]-4,6-diyl)bis(1H-pyrazol-3,1-diyl)) dianiline fluorescent dye, biosensor for protein assay, 2-amino-4-heteroarylpyrimidines, cis- and trans-octahydropyrrolo[2,3]pyridine derivatives.

9.1 BRN: 107171

9.2 Chemical Properties: yellowish to pale orange crystals or cryst. powder

9.3 Uses: 2-Chloropyrimidine is a monochlorinated pyrimidine with plant growth regulating activity. Chloropyrimidine is a useful reagent in the preparation of antivirals and other biologically active compounds.

9.4 Purification Methods: It has been recrystallised from *C6H6, pet ether or a mixture of both. It sublimes at 50o/18mm and can be distilled in a vacuum. [IR: Short & Thompson J Chem Soc 168 1952, Boarland & McOmie J Chem Soc 1218 1951, Beilstein 23/5 V 343.]

10. Computational chemical data

Molecular Weight: 114.532g/mol
Molecular Formula: C₄H₃ClN₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 113.9984758
Monoisotopic Mass: 113.9984758
Complexity: 51.7
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 25.8
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBjAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAACADBEgQ9kJYIEACgADBnZACAgCkRAqAJUCA4ZBCACIBASUAEBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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