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4,6-Dichloropyrimidine structure
4,6-Dichloropyrimidine structure

4,6-Dichloropyrimidine

Iupac Name:4,6-dichloropyrimidine
CAS No.:1193-21-1
Molecular Weight:148.974
Introduction: 4,6-Dichloropyrimidine (cas# 1193-21-1) is a compound useful in organic synthesis. View more+
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
3.1 Density
1.493
3.1 Melting point
65-67 °C(lit.)
3.1 Boiling point
176 °C at 760 mmHg
3.1 Refractive index
1.742
3.1 Flash Point
105.1 °C
3.1 Precise Quality
147.96000
3.1 PSA
25.78000
3.1 logP
1.78340
3.1 Solubility
95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorless to yellow
3.2 Appearance
Yellow Solid
3.3 Chemical Properties
Yellow Solid 4,6-Dichloropyrimidine Preparation Products And Raw materials Preparation Products
3.4 Color/Form
Pale-yellow to Yellow-brown Solid
3.5 pKa
-4.20±0.17(Predicted)
3.6 Water Solubility
95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorl
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4.2 Usage
4,6-Dichloropyrimidine (cas# 1193-21-1) is a compound useful in organic synthesis.
4. Safety and Handling
5.1 Symbol
GHS05;
5.1 Hazard Codes
C
5.1 Signal Word
DANGER
5.1 Risk Statements
R20/21/22;R34
5.1 Safety Statements
26-36/37/39-45-27
5.1 Packing Group
II
5.1 Hazard Class
8
5.1 Hazard Declaration
H314
5.1 RIDADR
UN 3263
5.1 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

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
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