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Home> Hot Product Listed Z   > ZINC26897075
72748-35-7 structure

ZINC26897075

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
Molecular Formula:C11H15N (isomer)
Names and Identifiers
Synonyms

E60007 ethyl (e)-2,3-difluoro-3-(4-trifluoromethylphenyl)-2-propenoate mfcd08437258

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
InChkey
SPVZAYWHHVLPBN-WREUKLMHSA-N
Canonical Smiles
CC1(C(C1C(=O)O)C=C(C(F)(F)F)Cl)C
Isomers Smiles
CC1([C@H]([C@H]1C(=O)O)/C=C(/C(F)(F)F)\Cl)C
Properties
Melting Point
107-109°C
Refractive Index
1.511
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 72748-35-7 EC: ZINC26897075 ·ECHA C&L Inventory for CAS: CAS: 72748-35-7 EC: ZINC26897075
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

Computational chemical data
  • Molecular Weight:242.62g/mol
  • Molecular Formula:C11H15N
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.4
  • Exact Mass:242.032
  • Monoisotopic Mass:242.032
  • Complexity:320
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:37.3A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMYAEAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGwIACAAADwKAgBACCAAAAgCI ACDSCAAAAAAgAAAACAEAAAgAABIAAAAAQAAEgAAIAAKIAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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