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Imidazo[1,2-a]pyrimidine-6-carbonitrile structure
Imidazo[1,2-a]pyrimidine-6-carbonitrile structure

Imidazo[1,2-a]pyrimidine-6-carbonitrile

Iupac Name:ethyl 4,4,4-trifluoro-3-oxobutanoate
CAS No.:372-31-6
Molecular Weight:184.11319
1. Names and Identifiers
1.1 Name
Imidazo[1,2-a]pyrimidine-6-carbonitrile
1.2 CAS No.
372-31-6
1.3 CID
67793
1.4 Molecular Formula
C14H14N2O2 (isomer)
1.5 Inchi
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
1.6 InChkey
OCJKUQIPRNZDTK-UHFFFAOYSA-N
1.7 Canonical Smiles
CCOC(=O)CC(=O)C(F)(F)F
1.8 Isomers Smiles
CCOC(=O)CC(=O)C(F)(F)F
2. Properties
3.1 Density
1.304±0.06 g/cm3(Predicted)
3.1 Melting point
-39℃
3.1 Refractive index
1.375-1.378
3.1 Precise Quality
184.03500
3.1 PSA
43.37000
3.1 logP
1.07100
3.1 pKa
3.05±0.30(Predicted)
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R10;R22
4.1 Safety Statements
S16
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H226-H302-H412
4.1 RIDADR
UN 3272
4.1 Caution Statement
P273
4.1 WGK Germany
2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H315 Causes skin irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P273 Avoid release to the environment.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:184.11319g/mol
  • Molecular Formula:C14H14N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:184.03472857
  • Monoisotopic Mass:184.03472857
  • Complexity:185
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:12
  • 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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