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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

2H-3,1-Benzoxazin-2-one,6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-

FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F Request for Quotation
Chemical Name: 2H-3,1-Benzoxazin-2-one,6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-
CAS Number: 154598-52-4
Product Number: AG0037PV(AGN-PC-0Q6QTP)
Synonyms:
MDL No:
Molecular Formula: C14H9ClF3NO2
Molecular Weight: 315.6750

Identification/Properties

Properties
MP:
139-141°C
BP:
422.7±55.0°C at 760 mmHg
Storage:
Keep in dry area;-10 ℃;
Form:
Solid
Solubility:
DMSO: soluble15mg/mL, clear
Computed Properties
Molecular Weight:
315.676g/mol
XLogP3:
4
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
1
Exact Mass:
315.027g/mol
Monoisotopic Mass:
315.027g/mol
Topological Polar Surface Area:
38.3A^2
Heavy Atom Count:
21
Formal Charge:
0
Complexity:
519
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
1
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information

GHS Pictogram:
Signal Word:
Danger
UN#:
3077
Hazard Statements:
H410
Precautionary Statements:
P273
Class:
9
Packing Group:
Ⅲ

NMR Spectrum

Other Analytical Data

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Chemical Structure


The compound (4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one is a versatile building block in chemical synthesis due to its unique structural features. This compound can be used as a key intermediate in the synthesis of various pharmaceuticals, agrochemicals, and materials.In chemical synthesis, (4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one serves as a valuable starting material for the construction of complex organic molecules. Its specific functional groups, such as the chloro, cyclopropyl, ethynyl, and trifluoromethyl moieties, enable diverse synthetic transformations to take place, allowing for the introduction of new chemical entities and modification of molecular structures.By incorporating this compound into synthetic pathways, chemists can access a wide range of chemical derivatives with tailored properties. Its presence can enhance the biological activity, physical characteristics, and overall performance of the final products. As a result, (4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one plays a crucial role in advancing the field of chemical synthesis and enabling the creation of novel compounds for various applications.