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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

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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：C_₁₆H_₁₃FN_₄S
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

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Precise Quality

4.Synthesis Route

5.Computational chemical data

6.Recommended Suppliers