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T6880086 structure
T6880086 structure

T6880086

Iupac Name:9-oxoxanthene-2-carboxylic acid
CAS No.:40274-67-7
Molecular Weight:240.214
1. Names and Identifiers
1.1 Name
T6880086
1.2 Synonyms

2-[(2,3-dihydro-1h-inden-1-yl)(methyl)amino]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one MCULE-9551141585 MOLPORT-009-474-890 Z271812444

1.3 CAS No.
40274-67-7
1.4 CID
473472
1.5 Molecular Formula
C16H13FN4S (isomer)
1.6 Inchi
InChI=1S/C14H8O4/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)
1.7 InChkey
JNPRWSKMJDGYAN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
2. Properties
3.1 Refractive index
1.675
3.1 Precise Quality
240.04200
3.1 PSA
67.51000
3.1 logP
2.64440
3. 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

4. Computational chemical data
  • Molecular Weight:240.214g/mol
  • Molecular Formula:C16H13FN4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:240.04225873
  • Monoisotopic Mass:240.04225873
  • Complexity:365
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.6
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
5. Recommended Suppliers
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xanthone-2-carboxylic acid
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9-OXOXANTHENE-2-CARBOXYLIC ACID
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9-oxoxanthene-2-carboxylic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/24
Inquire