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Home> Hot Product Listed S   > STL086297
51-48-9 structure

STL086297

Iupac Name:(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CAS No.:51-48-9
Molecular Weight:776.87
Molecular Formula:C11H13BRO2 (isomer)
Names and Identifiers
Synonyms

2-cyano-n-(2-fluorophenyl)-3-pyridin-4-ylpropanamide BS-4893

Inchi
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
InChkey
XUIIKFGFIJCVMT-LBPRGKRZSA-N
Canonical Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Properties
Melting Point
235 °C
Refractive Index
1.795
Alpha
-5 o (1N NAOH:ETOH 1:2)
Safety and Handling
Risk Statements
40-39/23/24/25-23/24/25-11
Safety Statements
22-24/25-36-45-36/37-16
Transport
UN1230 - class 3 - PG 2 - Methanol, solution
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 51-48-9 EC: STL086297 ·ECHA C&L Inventory for CAS: CAS: 51-48-9 EC: STL086297
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:776.87g/mol
  • Molecular Formula:C11H13BRO2
  • Compound Is Canonicalized:True
  • Exact Mass:776.687
  • Monoisotopic Mass:776.687
  • Complexity:420
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:92.8A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:1
  • 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: AAADccByOAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADCzDmAQwDoBABgCI AiDSCAACCAAgIAAAiIGGCIgOJjKGsRuCeCCk0BEIuAfYyKCOIQAAAAAAAABCAAAAAAAAAAAAAAAA AA==
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