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

3D Mol Similar

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

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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

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4. Computational chemical data

Molecular Weight：331.18668g/mol
Molecular Formula：C_₈H_₉ClNO_₄PS
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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