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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Chemical Auxiliary Agent  /  Organic Intermediates
2(1H)-Pyrimidinone, 5-benzoyl-3,4-dihydro-4-phenyl-6-(trifluoromethyl)- structure
2(1H)-Pyrimidinone, 5-benzoyl-3,4-dihydro-4-phenyl-6-(trifluoromethyl)- structure

2(1H)-Pyrimidinone, 5-benzoyl-3,4-dihydro-4-phenyl-6-(trifluoromethyl)-

CAS No.:1722-26-5
Molecular Weight:179.04712
1. Names and Identifiers
1.1 Name
2(1H)-Pyrimidinone, 5-benzoyl-3,4-dihydro-4-phenyl-6-(trifluoromethyl)-
1.2 Synonyms

2(1H)-Pyrimidinone, 5-benzoyl-3,4-dihydro-4-phenyl-6-(trifluoromethyl)- 283593-09-9 4-Phenyl-5-benzoyl-6-(trifluoromethyl)-3,4-dihydropyrimidine-2(1H)-one CTK0J2083 DTXSID10443883

1.3 CAS No.
1722-26-5
1.4 Molecular Formula
C29H34OSI (isomer)
1.5 Inchi
InChI=1/C6H18BN/c1-4-8(7,5-2)6-3/h4-6H2,1-3,7H3
1.6 InChkey
ONRDAGWFOUZNLV-UHFFFAOYSA-N
1.7 Canonical Smiles
CC[N+](CC)([BH3-])CC
2. 3D Conformer
3. Properties
3.1 Density
1.294±0.06 g/cm3(Predicted)
3.2 Melting Point
-4℃
3.3 Refractive Index
1.442-1.444
4. Safety and Handling
4.1 Risk Statements
R11;R34
4.2 Safety Statements
S16;S33;S36/37/39;S45
4.3 HazardClass
3
4.3 PackingGroup
II
4.4 Transport
UN 2924
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

H411 Toxic 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.

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.

P391 Collect spillage.

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

6. Computational chemical data
  • Molecular Weight:179.04712g/mol
  • Molecular Formula:C29H34OSI
  • Exact Mass:178.006454
  • Monoisotopic Mass:178.006454
  • Complexity:79.1
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38
  • Heavy Atom Count:10
  • 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:2
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