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3-(2,4-difluorophenyl)phenol structure
3-(2,4-difluorophenyl)phenol structure

3-(2,4-difluorophenyl)phenol

Iupac Name:ethanesulfinyl chloride
CAS No.:1718-44-1
Molecular Weight:112.58
1. Names and Identifiers
1.1 Name
3-(2,4-difluorophenyl)phenol
1.2 Synonyms

[1,1'-biphenyl]-3-ol, 2',4'-difluoro- 2',4'-difluoro[1,1'-biphenyl]-3-ol AK198040 AKOS017550281 CHEMBL124348 DTXSID00463353 mfcd16484308 ZINC27193897

1.3 CAS No.
1718-44-1
1.4 CID
12691698
1.5 Molecular Formula
C9H17NO2 (isomer)
1.6 Inchi
InChI=1S/C2H5ClOS/c1-2-5(3)4/h2H2,1H3
1.7 InChkey
CXAVWUXAKZJEBR-UHFFFAOYSA-N
1.8 Canonical Smiles
CCS(=O)Cl
1.9 Isomers Smiles
CCS(=O)Cl
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

3. Computational chemical data
  • Molecular Weight:112.58g/mol
  • Molecular Formula:C9H17NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:111.9749636
  • Monoisotopic Mass:111.9749636
  • Complexity:44.9
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:36.3
  • Heavy Atom Count:5
  • 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