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3-Selenetanol structure
3-Selenetanol structure

3-Selenetanol

Iupac Name:(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,
16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CAS No.:566-48-3
Molecular Weight:302.40794
1. Names and Identifiers
1.1 Name
3-Selenetanol
1.2 Synonyms

3-hydroxyselenetane 73903-64-7 CTK2H0801 DTXSID30516321 Selenetan-3-ol Selenetane-3-ol

1.3 CAS No.
566-48-3
1.4 CID
11273
1.5 Molecular Formula
C10H11ClO (isomer)
1.6 Inchi
InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
1.7 InChkey
OSVMTWJCGUFAOD-KZQROQTASA-N
1.8 Canonical Smiles
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O
1.9 Isomers Smiles
C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
2. Properties
3.1 Density
1.86
3.2 Melting Point
199-202°C
3.3 Refractive Index
1.545
3.4 Flash Point
125.3°C
3. Safety and Handling
4.1 Risk Statements
R60
4.2 Safety Statements
S53;S36/37/39;S45
4.3 Hazard Note
H360
4.4 Transport
NONH for all modes of transport
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

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.

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

5. Computational chemical data
  • Molecular Weight:302.40794g/mol
  • Molecular Formula:C10H11ClO
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:302.18819469
  • Monoisotopic Mass:302.18819469
  • Complexity:590
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.4
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:5
  • 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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