Encyclopedia / Pharmaceutical Intermediates

2-CHLORO-1,1,1,4,4,4-HEXAFLUOROBUTANE

CAS：400-43-1
MW:200.51
MF：C4H3ClF6

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Names and ldentifier
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-CHLORO-1,1,1,4,4,4-HEXAFLUOROBUTANE

1.2 Synonyms: 2-CHLORO-1,1,1,4,4,4-HEXAFLUOROBUTANE; Butane, 2-chloro-1,1,1,4,4,4-hexafluoro-;

1.3 CAS No.: 400-43-1

1.4 CID: 2736596

1.5 Molecular Formula: C4H3ClF6

1.6 Inchi: InChI=1S/C4H3ClF6/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2

1.7 InChkey: PREWBNUKNNTMHC-UHFFFAOYSA-N

1.8 Canonical Smiles: C(C(C(F)(F)F)Cl)C(F)(F)F

1.9 Isomers Smiles: C(C(C(F)(F)F)Cl)C(F)(F)F

2. 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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3. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

4. Synthesis Route

400-43-1Total: 10 Synthesis Route

75-88-7 15 Suppliers

400-43-1 9 Suppliers

75-88-7 15 Suppliers

75-46-7 68 Suppliers

400-43-1 9 Suppliers

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5. Precursor and Product

precursor:

16045-92-4

21484-04-8

75-88-7

453-39-4

7789-21-1

10026-12-7

product:

407-60-3

66711-86-2

378-84-7

153083-94-4

375-34-8

6. Computed Properties

Molecular Weight：200.51g/mol
Molecular Formula：C₄H₃ClF₆
Compound Is Canonicalized：True
Exact Mass：3.5
XLogP3-AA：199.9827468
Monoisotopic Mass：199.9827468
Complexity：124
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：0
Heavy Atom Count：：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcQBgAcAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGQIAAAAACAOAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==