(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione

Basic Information

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CAS Number

97804-50-7

Molecular Formula

C16H14O2

Molecular Weight

238.28 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

82-84 ºC

Boiling Point

394.5±42.0°C at 760 mmHg

Density

1.267±0.06 g/cm3 (20 ºC 760 Torr),

Solubility

Insuluble (2.6E-3 g/L) (25 ºC),

SMILES

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CC12C3CC(C1C(=O)C4=CC=CC=C4C2=O)C=C3

InChI

InChI=1S/C16H14O2/c1-16-10-7-6-9(8-10)13(16)14(17)11-4-2-3-5-12(11)15(16)18/h2-7,9-10,13H,8H2,1H3/t9-,10+,13+,16+/m0/s1

InChIKey

NELNWZJOZOSDFH-YBFQDZRDSA-N

LogP

2.894000000000002

Topological Polar Surface Area

34.14 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

464

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

(1R,4S,4aR,9aS)-rel-1,4,4a,9a-Tetrahydro-4a-methyl-1,4-methanoanthracene-9,10-dione
(1R,4S,4aR,9aS)-rel-
(1R,4S,4AR,9AS)-REL-1,4,4A,9A-TETRAHYDRO-4A-METHYL-1,4-METHANOANTHRACENE-9,10-DIONE,PALE YELLOW SOLIDS
1,4,4a,9a-tetrahydro-4a-methyl-(1α,4α,4aα,9aα)-1,4-methaneanthracene-9,10-dione
1,4,4a-trihydro-9a-methyl-9,10-dioxo-1,4-methanoanthracene
(1R,4S,4Ar,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione
1,4-Methanoanthracene-9,10-dione, 1,4,4a,9a-tetrahydro-4a-methyl-, (1α,4α,4aα,9aα)- (ZCI)
rel-(1R,4S,4aR,9aS)-1,4,4a,9a-Tetrahydro-4a-methyl-1,4-methanoanthracene-9,10-dione (ACI)
(1a,4a,4aa,9aa)-1,4,4a,9a-Tetrahydro-4a-methyl-1,4-methanoanthracene-9,10-dione;
AKOS025396432
(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione
DS-8697
(1S,2R,11S,12R)-2-methyltetracyclo[10.2.1.0,.0,pentadeca-4(9),5,7,13-tetraene-3,10-dione
DTXSID90450959
DB-130520
CS-0158228
SCHEMBL13191555
MFCD29044886
D70781
1,4-Methanoanthracene-9,10-dione, 1,4,4a,9a-tetrahydro-4a-methyl-,(1R,4S,4aR,9aS)-rel-
(1S,2R,11S,12R)-2-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
97804-50-7
A1-42386
rel-(1R,4S,4aR,9aS)-1,4,4a,9a-Tetrahydro-4a-methyl-1,4-methanoanthracene-9,10-dione

MDL Number

MFCD29044886

FAQ

What is (1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione (CAS: 97804-50-7)?

(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione, also known as 4a-methyl-9,10-dione, is a complex organic compound with the CAS number 97804-50-7. It is a derivative of anthracene and possesses a unique molecular structure with specific physical and chemical properties.

What are the main uses of (1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione (CAS: 97804-50-7)?

(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione is primarily used in the pharmaceutical industry as a precursor in the synthesis of various chemical intermediates. It also finds applications in research and development for its unique molecular structure.

Is (1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione (CAS: 97804-50-7) safe?

Safety information for (1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione (CAS: 97804-50-7) indicates that it is generally safe when handled with appropriate precautions. However, it is important to follow safety guidelines, including wearing protective gloves and goggles, and storing it in a cool, dry place away from direct sunlight and heat sources.

How should (1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione (CAS: 97804-50-7) be stored?

(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione should be stored in a cool, dry place, protected from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation. Proper ventilation should be ensured during handling to minimize exposure to volatile components.