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Home> Hot Product Listed 1   > [1,1'-Biphenyl]-2-ol, 4-(1,1-dimethylethyl)-2',5'-dimethoxy-3'-methyl-
63547-13-7 structure

[1,1'-Biphenyl]-2-ol, 4-(1,1-dimethylethyl)-2',5'-dimethoxy-3'-methyl-

Iupac Name:2-benzhydrylsulfinyl-N-hydroxyacetamide
CAS No.:63547-13-7
Molecular Weight:289.349
Molecular Formula:C42H42N2O2SN (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)
InChkey
CGNMLOKEMNBUAI-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO
Properties
Melting Point
159-1600C
Refractive Index
1.652
Safety and Handling
Risk Statements
R22
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:289.349g/mol
  • Molecular Formula:C42H42N2O2SN
  • Compound Is Canonicalized:True
  • Exact Mass:289.077
  • Monoisotopic Mass:289.077
  • Complexity:318
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:85.6A^2
  • Heavy Atom Count:20
  • 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: AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQUCAAADACF2ACwAIBQAAqI AiFSEEBCAAAgABAoiAAAAIgIICKgERCAIAAgkAAoiAcAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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