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3'-Fluoro-4-iodo-5'-methylbenzophenone structure
3'-Fluoro-4-iodo-5'-methylbenzophenone structure

3'-Fluoro-4-iodo-5'-methylbenzophenone

Iupac Name:5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No.:2880-89-9
Molecular Weight:278.645
1. Names and Identifiers
1.1 Name
3'-Fluoro-4-iodo-5'-methylbenzophenone
1.2 Synonyms

(3-Fluoro-5-methylphenyl)(4-iodophenyl)methanone 3'-FLUORO-4-IODO-5'-METHYLBENZOPHENONE 951886-83-2 AKOS016018433 BC4229931 CTK7C3210 ZINC43210186

1.3 CAS No.
2880-89-9
1.4 CID
9838543
1.5 Molecular Formula
C13H7CLFIO (isomer)
1.6 Inchi
InChI=1S/C9H11ClN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
1.7 InChkey
LDCUBKKZHSYQTJ-UAKXSSHOSA-N
1.8 Canonical Smiles
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)Cl
1.9 Isomers Smiles
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
215-217°C
3.2 Refractive Index
1.677
4. 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

5. Computational chemical data
  • Molecular Weight:278.645g/mol
  • Molecular Formula:C13H7CLFIO
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.1
  • Exact Mass:278.031
  • Monoisotopic Mass:278.031
  • Complexity:414
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:119A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAEAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgIQCAAACBbhgAYBAAPABgCI AAFWUACAAAAAAAAAAAAIAEDDEAIAgABOQAAPByITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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