Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed T   > T6755327
17878-69-2 structure

T6755327

CAS No.:17878-69-2
Molecular Weight:338.315
Molecular Formula:C18H23N3O (isomer)
Names and Identifiers
Synonyms

MCULE-5602275582 methyl 3-(2-{[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethoxy)benzoate MOLPORT-009-103-624 Z839430122 ZINC58162532

Inchi
InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1
InChkey
JKUJKKGMOZDDJV-ZRNGKTOUSA-N
Canonical Smiles
COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC
Isomers Smiles
COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC
Properties
Vapour
8.98E-13mmHg at 25°C
Refractive Index
1.639
Safety and Handling
Risk Statements
45-23/24/25
Safety Statements
Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:338.315g/mol
  • Molecular Formula:C18H23N3O
  • Compound Is Canonicalized:True
  • Exact Mass:338.079
  • Monoisotopic Mass:338.079
  • Complexity:576
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:63.2A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:2
  • 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: AAADccB4OAAAAAAAAAAAAAAAAAAAASIAAAA0YIAAAAAQAEiRQAAAGgAAAAAADQSwmAMyDoAABACI AqBSAAACCAAkIAAIiAEGCMgcJzaENRqiOWCl4BUMqQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:+44 (0)208 191 7890
  • Fax:
 
<