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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Hormones and synthetic substitutes  /  Pharmaceutical  /  Others  /  Organic Intermediate
3-(2-Oxiranylmethoxy)-1-phenyl-1H-1,2,4-triazole structure
3-(2-Oxiranylmethoxy)-1-phenyl-1H-1,2,4-triazole structure

3-(2-Oxiranylmethoxy)-1-phenyl-1H-1,2,4-triazole

Iupac Name:(8S,13S,14S)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CAS No.:5173-46-6
Molecular Weight:331.18668
1. Names and Identifiers
1.1 Name
3-(2-Oxiranylmethoxy)-1-phenyl-1H-1,2,4-triazole
1.2 Synonyms

1H-1,2,4-Triazole, 3-(2-oxiranylmethoxy)-1-phenyl- 1H-1,2,4-Triazole, 3-(oxiranylmethoxy)-1-phenyl-

1.3 CAS No.
5173-46-6
1.4 CID
9835169
1.5 Molecular Formula
C8H9ClNO4PS (isomer)
1.6 Inchi
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
1.7 InChkey
BHTWZQKERRCPRZ-RYRKJORJSA-N
1.8 Canonical Smiles
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2=O
1.9 Isomers Smiles
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
2. Properties
3.1 Melting point
131-134°C
3.1 Refractive index
1.575
3.1 Precise Quality
270.16200
3.1 PSA
34.14000
3.1 logP
3.76150
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:331.18668g/mol
  • Molecular Formula:C8H9ClNO4PS
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:270.161979940
  • Monoisotopic Mass:270.161979940
  • Complexity:566
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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