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Home> Hot Product Listed S   > Silane, (4-chloro-3-buten-1-ynyl)trimethyl-
481-29-8 structure

Silane, (4-chloro-3-buten-1-ynyl)trimethyl-

Iupac Name:(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CAS No.:481-29-8
Molecular Weight:290.447
Molecular Formula:C26H21N (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
InChkey
QGXBDMJGAMFCBF-LUJOEAJASA-N
Canonical Smiles
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Isomers Smiles
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Properties
Melting Point
171-177℃
Vapour
0mmHg at 25°C
Refractive Index
1.536
Alpha
91 o (C=1, CH3OH)
Safety and Handling
Safety Statements
S24/25
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Sicor - Società Italiana Corticosteroidi S.r.l. 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

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

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

Computational chemical data
  • Molecular Weight:290.447g/mol
  • Molecular Formula:C26H21N
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:290.225
  • Monoisotopic Mass:290.225
  • Complexity:459
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAI AIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyPCPgAAAAAAAAADAAAYAACAAAAAACAAA AA==
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