3D Mol Similar

4,6-Dichloropyrimidine

Iupac Name：4,6-dichloropyrimidine

CAS No.: 1193-21-1

Molecular Weight：148.974

Modify Date.: 2022-11-12 07:14

Introduction: 4,6-Dichloropyrimidine (cas# 1193-21-1) is a compound useful in organic synthesis. View more+

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1. Names and Identifiers

1.1 Name: 4,6-Dichloropyrimidine
1.2 Synonyms: 4,6-Dichoropyrimidine IFLAB-BB F2124-0077 NSC 37530 PYRIMIDINE, 4,6-DICHLORO- Pyrimidine, 4,6-dichloro- (7CI,8CI,9CI)

1.3 CAS No.: 1193-21-1

1.4 CID: 70943

1.5 EINECS(EC#): 214-770-2

1.6 Molecular Formula: C4H2Cl2N2 (isomer)

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

1.8 InChkey: XJPZKYIHCLDXST-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.493

2.1 Melting point: 65-67 °C(lit.)

2.1 Boiling point: 176 °C at 760 mmHg

2.1 Refractive index: 1.742

2.1 Flash Point: 105.1 °C

2.1 Precise Quality: 147.96000

2.1 PSA: 25.78000

2.1 logP: 1.78340

2.1 Solubility: 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorless to yellow

2.2 Appearance: Yellow Solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Yellow Solid 4,6-Dichloropyrimidine Preparation Products And Raw materials Preparation Products

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

2.6 pKa: -4.20±0.17(Predicted)

2.7 Water Solubility: 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorl

3. Use and Manufacturing

3.1 Usage: 4,6-Dichloropyrimidine (cas# 1193-21-1) is a compound useful in organic synthesis.

4. Safety and Handling

4.1 Symbol: GHS05;

4.1 Hazard Codes: C

4.1 Signal Word: DANGER

4.1 Risk Statements: R20/21/22;R34

4.1 Safety Statements: 26-36/37/39-45-27

4.1 Packing Group: II

4.1 Hazard Class: 8

4.1 Hazard Declaration: H314

4.1 RIDADR: UN 3263

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

Skin sensitization, Category 1

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H314 Causes severe skin burns and eye damage H317 May cause an allergic skin reaction H332 Harmful if inhaled H335 May cause respiratory irritation H410 Very toxic to aquatic life with long lasting effects
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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P391 Collect spillage.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

1193-21-1Total: 13 Synthesis Route

1193-24-4 256 Suppliers

1193-21-1 327 Suppliers

Literatures:
Synlett, , # 14 art. no. W06110ST, p. 2179 - 2183
Yield: ~79%

89283-48-7 15 Suppliers

1193-21-1 327 Suppliers

Literatures:
Tetrahedron Letters, , vol. 51, # 35 p. 4609 - 4611
Yield: ~73%

25286-58-2

1193-21-1 327 Suppliers

Literatures:
Bulletin de la Societe Chimique de France, , p. 741
Yield: null

View all

8. Precursor and Product

precursor:

104-90-5

75-05-8

13507-15-8

26452-81-3

75-44-5

89283-48-7

623-49-4

1193-24-4

25600-32-2

60-35-5

288-32-4

1122-58-3

25286-58-2

77287-34-4

2526-64-9

791-28-6

View all

product :

19646-06-1

1137576-38-5

5305-40-8

872511-30-3

6303-46-4

3435-26-5

26452-81-3

83774-13-4

289-95-2

4765-77-9

5305-59-9

1450-88-0

65766-32-7

442199-19-1

2802-62-2

66131-72-4

405930-64-5

2434-56-2

5767-35-1

1194-21-4

945896-38-8

36847-10-6

View all

9. Other Information

9.0 BRN: 111195

9.1 Chemical Properties: Yellow Solid

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: 70.4
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: AAADcQBjAAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAACAKBEiQ1kJYIEACgACBjZACAgCkRB6ABUCA4ZhCACABASEAEBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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4,6-Dichloropyrimidine