3D Mol Similar

FRG-00004

Iupac Name：(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

CAS No.：72748-35-7

Molecular Weight：242.62

Request For Quotation

1. Names and Identifiers

1.1 Name: FRG-00004
1.2 Synonyms: (3r,5s)-5-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol AKOS026675043 GS-0102 KS-00003KUO MOLPORT-023-275-768 ZINC49587729

1.3 CAS No.: 72748-35-7

1.4 CID: 6440474

1.5 Molecular Formula: C₂₁H₂₆N₂O₂ (isomer)

1.6 Inchi: InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-/t4-,6-/m0/s1

1.7 InChkey: SPVZAYWHHVLPBN-WREUKLMHSA-N

1.8 Canonical Smiles: CC1(C(C1C(=O)O)C=C(C(F)(F)F)Cl)C

1.9 Isomers Smiles: CC1([C@H]([C@H]1C(=O)O)/C=C(/C(F)(F)F)\Cl)C

2. Properties

3.1 Melting point: 107-109°C

3.1 Refractive index: 1.511

3.1 Precise Quality: 242.03200

3.1 PSA: 37.30000

3.1 logP: 3.02820

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight：242.62g/mol
Molecular Formula：C_₂₁H_₂₆N_₂O_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：242.0321417
Monoisotopic Mass：242.0321417
Complexity：320
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：37.3
Heavy Atom Count：15
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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