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5-Amino-4,6-dichloropyrimidine structure
5-Amino-4,6-dichloropyrimidine structure

5-Amino-4,6-dichloropyrimidine

Iupac Name:4,6-dichloropyrimidin-5-amine
CAS No.:5413-85-4
Molecular Weight:163.989
Introduction: An intermediate in the production of many biological inhibitors. 5-Amino-4,6-dichloropyrimidine Preparation Products And Raw materials Preparation Products View more+
1. Names and Identifiers
1.1 Name
5-Amino-4,6-dichloropyrimidine
1.2 Synonyms

4,6-Dichloro-5-aminopyrimidine 4,6-dichloro-5-pyrimidinamin 4,6-DICHLORO-5-PYRIMIDINAMINE 4,6-DICHLOROPYRIMIDIN-5-AMINE 4,6-DICHLOROPYRIMIDIN-5-YLAMINE 5-AMINO-4,6-DICHLOROPYFIMIDINE 5-PYRIMIDINAMINE, 4,6-DICHLORO- AKOS 91433 NSC 7851 Pyrimidine, 5-amino-4,6-dichloro-

1.3 CAS No.
5413-85-4
1.4 CID
79434
1.5 EINECS(EC#)
226-503-7
1.6 Molecular Formula
C4H3Cl2N3 (isomer)
1.7 Inchi
InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
1.8 InChkey
NIGDWBHWHVHOAD-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=NC(=C(C(=N1)Cl)N)Cl
1.10 Isomers Smiles
C1=NC(=C(C(=N1)Cl)N)Cl
2. Properties
3.1 Density
1.606
3.1 Melting point
143-148℃
3.1 Boiling point
267.1 °C at 760 mmHg
3.1 Refractive index
1.633
3.1 Flash Point
115.3 °C
3.1 Precise Quality
162.97000
3.1 PSA
51.80000
3.1 logP
1.94680
3.1 Solubility
slightly soluble
3.2 Appearance
straw yellow solid
3.3 Chemical Properties
Yellowish-brown crystals or powder
3.4 Color/Form
White to Yellow Solid
3.5 pKa
-3.01±0.26(Predicted)
3.6 Water Solubility
slightly soluble in Water
3.7 Stability
Stable under normal temperatures and pressures.
3.8 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
3. Use and Manufacturing
4.1 Storage
Moisture Sensitive. Ambient temperatures.
4.2 Usage
An intermediate in the production of many biological inhibitors. 5-Amino-4,6-dichloropyrimidine Preparation Products And Raw materials Preparation Products
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S24/25
5.1 WGK Germany
3
5.1 Safety
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36-24/25
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes
WGK Germany:3
HS Code:29335995
5.2 Sensitive
Moisture Sensitive
5.3 Specification

Yellowish-brown crystals or powder
usageEng:An intermediate in the production of many biological inhibitors.
Safety Statements:26-36-24/25
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
24/25:Avoid contact with skin and eyes
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

8. Computational chemical data
  • Molecular Weight:163.989g/mol
  • Molecular Formula:C4H3Cl2N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:162.9704025
  • Monoisotopic Mass:162.9704025
  • Complexity:89.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:51.8
  • Heavy Atom Count:9
  • 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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