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Home> Hot Product Listed B   > Benzamide, 2-fluoro-N-(4,5,6,7-tetrahydro-4-benzofuranyl)- (9CI)
38390-45-3 structure

Benzamide, 2-fluoro-N-(4,5,6,7-tetrahydro-4-benzofuranyl)- (9CI)

CAS No.:38390-45-3
Molecular Weight:792.974
Molecular Formula:C11H16BNO4S (isomer)
Names and Identifiers
Synonyms

2-fluoro-n-(4,5,6,7-tetrahydro-1-benzo[b]furan-4-yl)benzamide 2-fluoro-n-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide AC1MRCHN AKOS002734378 AKOS016094719 benzamide, 2-fluoro-n-(4,5,6,7-tetrahydro-4-benzofuranyl)- CTK5B4328 DTXSID40392976 KB-284600 MCULE-1495258320 MOLPORT-000-264-229 T6220499

Inchi
InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3
InChkey
FFRFGVHNKJYNOV-UHFFFAOYSA-N
Canonical Smiles
CCC1=CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Isomers Smiles
CCC1=C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9
[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)
OC
Properties
Melting Point
205-207°C
Refractive Index
1.67
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:792.974g/mol
  • Molecular Formula:C11H16BNO4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:792.41
  • Monoisotopic Mass:792.41
  • Complexity:1710
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:134A^2
  • Heavy Atom Count:58
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAAWLFgAAwYMECAAAAAFiB9AAAHgAQCAAAD3zhngYyzvPJlgCo AyTyTAKCiCAhIiAImSF+bJgPJv7E9ZuGcChn8Bnb6Af62fOfqAACAgAKAABQgAYECBSgAAAAAAAA AA==
 
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