3D Mol Similar

2,4-Dichloropyrimidine

Iupac Name：2,4-dichloropyrimidine

CAS No.: 3934-20-1

Molecular Weight：148.974

Modify Date.: 2022-11-25 01:18

Introduction:

White Solid

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1. Names and Identifiers

1.1 Name: 2,4-Dichloropyrimidine
1.2 Synonyms: 2,4-dichloro-pyrimidin 2,4-Dichloropyrimidine Pazopanib 2,4-Dichlorpyrimidin 2,6-DICHLOROPYRIMIDINE 2-4-DICHLOROPYRIMIDINE CRYSTALLINE 2-Chloropyrimidin-4-yl chloride AKOS 91058 NSC 20212 NSC 37531 NSC 49119 Pyrimidine, 2,4-dichloro- Pyrimidine,2,4-dichloro-

1.3 CAS No.: 3934-20-1

1.4 CID: 77531

1.5 EINECS(EC#): 223-508-6

1.6 Molecular Formula: C4H2Cl2N2 (isomer)

1.7 Inchi: InChI=1S/C4H2Cl2N2/c5-3-1-2-7-4(6)8-3/h1-2H

1.8 InChkey: BTTNYQZNBZNDOR-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CN=C(N=C1Cl)Cl

1.10 Isomers Smiles: C1=CN=C(N=C1Cl)Cl

2. Properties

2.1 Density: 1.493

2.1 Melting point: 57-62℃

2.1 Boiling point: 101℃ (23 mmHg)

2.1 Refractive index: 1.559

2.1 Flash Point: 104.3 °C

2.1 Precise Quality: 147.96000

2.1 PSA: 25.78000

2.1 logP: 1.78340

2.1 Appearance: White Solid

2.2 Storage: Store under Nitrogen. Moisture Sensitive. Keep Cold.

2.3 Chemical Properties: White Solid 2,4-Dichloropyrimidine Preparation Products And Raw materials Raw materials

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

2.5 pKa: -2.84±0.20(Predicted)

2.6 Water Solubility: Soluble in water (partly), methanol, chloroform, and ethyl acetate.

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: ?20°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 51 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (98.04%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.08%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S28

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: 1759

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-28
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
R36:Irritating to eyes.?
R28:Very toxic if swallowed.
RIDADR: 1759
WGK Germany: 3
HazardClass: 8
PackingGroup: III

4.2 Specification: ? 2,4-Dichloropyrimidine ,?its cas register number is 3934-20-1. It also can be called?2,6-Dichloropyrimidine ; Pyrimidine, 2,4-dichloro- .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. 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

1H NMR : 400 MHz in DMSO-d6

1H NMR : parameter in CS2

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

3934-20-1Total: 8 Synthesis Route

66-22-8 381 Suppliers

3934-20-1 342 Suppliers

Literatures:
Singh, Kamaljit; Kaur, Hardeep; Smith, Peter; De Kock, Carmen; Chibale, Kelly; Balzarini, Jan Journal of Medicinal Chemistry, 2014 , vol. 57, # 2 p. 435 - 448
Yield: ~95%

141-90-2 173 Suppliers

3934-20-1 342 Suppliers

Literatures:
Johnson; Menge Journal of Biological Chemistry, 1907 , vol. 2, p. 114 Chem. Zentralbl., 1906 , vol. 77, # II p. 1508
Yield: null

3764-01-0 165 Suppliers

3934-20-1 342 Suppliers

Literatures:
Maggiali, C.; Morini, Giovanni; Mossini, F.; Morini, Giuseppina; Barocelli, E.; Impicciatore, M. Farmaco, Edizione Scientifica, 1988 , vol. 43, # 3 p. 277 - 292
Yield: null

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8. Precursor and Product

precursor:

3764-01-0

49844-90-8

141-90-2

3724-43-4

109-77-3

15493-07-9

138918-23-7

10026-13-8

66-22-8

product :

1722-12-9

13036-50-5

32016-20-9

2001-93-6

1158984-54-3

16974-50-8

86443-51-8

3289-47-2

81686-10-4

156-81-0

289-95-2

7461-50-9

22536-63-6

3993-78-0

2802-61-1

155-90-8

262353-34-4

833472-84-7

80840-19-3

3921-01-5

66131-68-8

52476-87-6

83774-09-8

View all

9. Other Information

9.0 Mesh Entry Terms: 2,4-dichloropyrimidine

9.1 Manufacturing Info: Pyrimidine, 2,4-dichloro-: INACTIVE

9.2 Usage: 2,4-Dichloropyrimidine is used in the synthesis of medicinally important 4-aryl-5-pyrimidinylimidazoles. It undergoes effective one-pot, regioselective double Suzuki coupling reaction to yield diarylated pyrimidines.

10. Computational chemical data

Molecular Weight: 148.974g/mol
Molecular Formula: C₄H₂Cl₂N₂
Compound Is Canonicalized: True
XLogP3-AA: 2.1
Exact Mass: 147.9595035
Monoisotopic Mass: 147.9595035
Complexity: 78.4
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 25.8
Heavy Atom Count: 8
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: AAADcQBjAAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAACALBEiQ9kJYIEACgADBnZACAgCkRB6AJUCA4ZhCACIBASEAEBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

Selectivity in Suzuki coupling of 2,4-dichloropyrimidine Jul 30 2021
I've seen many papers (see e.g. Synthesis 2010, 16, 2721–2724 ) in which the 4-chloro group of 2,4-dichloropyrimidine is selectively reacted under Suzuki coupling conditions. Is there any way where this regioselectivity of the coupling can be predicted?

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