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Home> Hot Product Listed T   > T6733917
313-06-4 structure

T6733917

Iupac Name:[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CAS No.:313-06-4
Molecular Weight:396.571
Molecular Formula:C18H20CLN3O2 (isomer)
Names and Identifiers
Synonyms

2-{[2-(cyclopentyloxy)phenyl]amino}-n-(2,2,2-trifluoroethyl)acetamide MCULE-6455454627 MOLPORT-009-089-207 Z739666694 ZINC55873977

Inchi
InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
InChkey
UOACKFBJUYNSLK-XRKIENNPSA-N
Canonical Smiles
CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O
Properties
Melting Point
149-153 °C
Refractive Index
1.579
Safety and Handling
Risk Statements
R20/21/22;R36/37/38;R45;R46;R61
Safety Statements
S22;S26;S36/37/39;S45;S53
Transport
KG4600000
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 313-06-4 EC: T6733917 ·ECHA C&L Inventory for CAS: CAS: 313-06-4 EC: T6733917
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

H350 May cause cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

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:396.571g/mol
  • Molecular Formula:C18H20CLN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.1
  • Exact Mass:396.266
  • Monoisotopic Mass:396.266
  • Complexity:597
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:29
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYMAAAAAAAGDBAAAAGgAACAAADxSgmAIyDoAABgCI AiDSCAACAAAgIAAIiAEGCIgIJjKCERKCcAAkwBEImAeIyPCPoAABAAAQAADAAAYAACAAAIAADAAA AA==
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