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Cyclohexanone, 3-[(trimethylsilyl)ethynyl]- structure
Cyclohexanone, 3-[(trimethylsilyl)ethynyl]- structure

Cyclohexanone, 3-[(trimethylsilyl)ethynyl]-

Iupac Name:(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CAS No.:123318-82-1
Molecular Weight:303.678
1. Names and Identifiers
1.1 Name
Cyclohexanone, 3-[(trimethylsilyl)ethynyl]-
1.2 CAS No.
123318-82-1
1.3 CID
119182
1.4 Molecular Formula
C8H15Al (isomer)
1.5 Inchi
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
1.6 InChkey
WDDPHFBMKLOVOX-AYQXTPAHSA-N
1.7 Canonical Smiles
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)F)Cl)N
1.8 Isomers Smiles
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N
2. Properties
3.1 Melting point
228-2310C
3.1 Refractive index
1.843
3.1 Vapour pressure
3.19E-15mmHg at 25°C
3.1 Precise Quality
303.05300
3.1 PSA
119.31000
3.1 logP
0.23180
3. Safety and Handling
4.1 Symbol
GHS06;
4.1 Signal Word
DANGER
4.1 Risk Statements
25
4.1 Safety Statements
45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H300
4.1 RIDADR
UN 2811 6.1 / PGIII
4.1 Caution Statement
P264-P301 + P310
4.1 WGK Germany
3
4.1 RTECS
DP5550000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:303.678g/mol
  • Molecular Formula:C8H15Al
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:303.0534451
  • Monoisotopic Mass:303.0534451
  • Complexity:370
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:119
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:4
  • 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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