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1-(4-Chloro-2-hydroxyphenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone structure
1-(4-Chloro-2-hydroxyphenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone structure

1-(4-Chloro-2-hydroxyphenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone

Iupac Name:sodium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CAS No.:287714-41-4
Molecular Weight:506.539
1. Names and Identifiers
1.1 Name
1-(4-Chloro-2-hydroxyphenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone
1.2 Synonyms

Ethanone, 1-(4-chloro-2-hydroxyphenyl)-2-(4H-1,2,4-triazol-4-yl)-

1.3 CAS No.
287714-41-4
1.4 CID
45359102
1.5 Molecular Formula
C15H18O4 (isomer)
1.6 Inchi
InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1/i3D3;
1.7 InChkey
RGEBGDYYHAFODH-SYRJKFITSA-M
1.8 Canonical Smiles
CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Na+]
1.9 Isomers Smiles
[2H]C([2H])([2H])N(C1=NC(=C(C(=N1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)S(=O)(=O)C.[Na+]
2. Properties
3.1 Melting point
210-218°C
3.1 Refractive index
1.597
3.1 Vapour pressure
2.38E-23mmHg at 25°C
3.1 Precise Quality
506.16900
3.1 PSA
152.13000
3.1 logP
2.14780
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:506.539g/mol
  • Molecular Formula:C15H18O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:506.16905944
  • Monoisotopic Mass:506.16905944
  • Complexity:773
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:152
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:2
5. Question & Answer
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