3D Mol Similar

6-Methoxytetralone

: Iupac Name：6-methoxy-3,4-dihydro-2H-naphthalen-1-one; CAS No.: 1078-19-9; Molecular Weight：176.21178; Modify Date.: 2022-10-31 01:53; Introduction: This product can be used as an intermediate for family planning drugs.?Intermediates of 18-methyl norethisterone, trienolone and other drugs View more+

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1. Names and Identifiers

: 1.1 Name; 6-Methoxytetralone; 1.2 Synonyms; 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- 1-Keto-6-methoxy-1,2,3,4-tetrahydronaphthalene 1-oxo-1,2,3,4-tetrahydro-6-methoxynaphthalene 3,4-Dihydro-6-methoxy-1(2H)-naphthalenone 6-Methoxy 6-METHOXY TETRALONE 6-METHOXY-1,2,3,4-TETRAHYDRO-1-NAPHTHALENONE 6-METHOXY-1,2,3,4-TETRAHYDRO-1-NAPHTHONE 6-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-ONE 6-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalene 6-Methoxy-1-Tetralon 6-METHOXY-1-TETRALONE 6-Methoxy-3,4-dihydro-1(2H)-naphthalenone 6-METHOXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE 6-Methoxy-3,4-dihydro-2H-naphthalin-1-on 6-Methoxy-3,4-dihydronaphthalen-1(2H)-on 6-methoxy-3,4-dihydronaphthalen-1(2H)-one 6-METHOXY-ALPHA-TETRALONE 6-Methoxy-a-tetralone 6-METHOXYA-TETRALONE 6-Methoxy-l-tetralone 6-Methoxy-tetalone 6-Methoxy-α-tetralone 6-Metoxy-1-tetralone EINECS 214-078-0 MFCD00001695 TIMTEC-BB SBB007549; View all

1.3 CAS No.: 1078-19-9

1.4 CID: 14112

1.5 EINECS(EC#): 214-078-0

1.6 Molecular Formula: C11H12O2 (isomer)

1.7 Inchi: InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3

1.8 InChIkey: MNALUTYMBUBKNX-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC2=C(C=C1)C(=O)CCC2

1.10 Isomers Smiles: COC1=CC2=C(C=C1)C(=O)CCC2

2. Properties

2.1 Density: 1.124

2.1 Melting point: 77-79℃

2.1 Boiling point: 171℃ (11 mmHg)

2.1 Refractive index: 1.548

2.1 Flash Point: 153.4 oC

2.1 Precise Quality: 176.08400

2.1 PSA: 26.30000

2.1 logP: 2.21420

2.1 Appearance: yellow crystalline powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: yellow to light brown fine crystalline powder

2.4 Color/Form: Yellow to light brown

2.5 Water Solubility: Insoluble

2.6 Stability: Stable under normal temperatures and pressures.

2.7 StorageTemp: Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn; Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R22

3.1 Safety Statements: S24/25

3.1 Hazard Declaration: H302

3.1 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:?Xn,Xi
Risk Statements: 22-36/37/38-20/21/22?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 24/25-36-26?
S24/25:Avoid contact with skin and eyes.?
S36:Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
Hazard Note of 6-Methoxytetralone (CAS NO.1078-19-9): Irritant

3.2 Specification: ? 6-Methoxytetralone (CAS NO.1078-19-9), its Synonyms are 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- ; 6-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one ; 6-Methoxy-1-tetralone ; 6-Methoxy-3,4-dihydro-1(2H)-naphthalenone ; 6-Methoxy-alpha-tetralone . It is yellow to light brown fine crystalline powder.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1B

Eye irritation, Category 2B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction H320 Causes eye irritation H402 Harmful to aquatic life H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

IR : KBr disc

IR : nujol mull

Mass spectrum (electron ionization)

6. Synthesis Route

1078-19-9Total: 68 Synthesis Route

77-78-1 88 Suppliers

1078-19-9 196 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 71, p. 3246
Yield: null

824-98-6 123 Suppliers

1078-19-9 196 Suppliers

Literatures:
Organic Preparations and Procedures International, , vol. 29, # 4 p. 477 - 480
Yield: null

1730-48-9 13 Suppliers

1078-19-9 196 Suppliers

Literatures:
Santamaria, Jean; Jroundi, Rachid Tetrahedron Letters, 1991 , vol. 32, # 34 p. 4291 - 4294
Yield: ~87%

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7. Precursor and Product

precursor:

26485-99-4

87543-03-1

6099-04-3

83390-26-5

3470-50-6

7252-82-6

1730-48-9

38102-67-9

1971-83-1

824-98-6

54951-36-9

57700-25-1

73622-41-0

77-78-1

6132-86-1

16821-32-2

72472-43-6

6836-18-6

6836-19-7

6943-97-1

View all

product :

26231-23-2

6500-65-8

3648-86-0

22604-07-5

87901-81-3

93-04-9

20933-24-8

6317-48-2

32263-70-0

6398-50-1

87384-15-4

66256-29-9

1769-84-2

25526-84-5

1845-11-0

6223-31-0

3470-53-9

1885-13-8

54951-36-9

27752-29-0

6636-51-7

7695-47-8

703-67-3

52373-02-1

4242-13-1

View all

8. Other Information

8.0 Merck: 14,6000

8.1 BRN: 972739

8.2 Chemical Properties: yellow to light brown fine crystalline powder

8.3 Uses: 6-Methoxy-1-tetralone is a reagent useful in the synthesis of (2-(furanyl)vinyl)-1-tetralone chalcones which possesses anticancer agents and inducers of apoptosis.

8.4 Synthesis Reference(s): Journal of the American Chemical Society, 64, p. 94, 1942 DOI: 10.1021/ja01253a025
Tetrahedron Letters, 9, p. 2917, 1968 DOI: 10.1016/S0040-4039(00)89611-2

9. Computational chemical data

Molecular Weight: 176.21178g/mol
Molecular Formula: C₁₁H₁₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 2
Exact Mass: 176.083729621
Monoisotopic Mass: 176.083729621
Complexity: 200
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 13
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
CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYeIzLDOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

10. Question & Answer

What is the synthesis method of 6-Methoxytetralone and its significance in the pharmaceutical industry? May 23 2023
The discovery and successful synthesis of steroidal drugs have been one of the most remarkable achievements in the pharmaceutical industry over the past half century, making steroidal drugs the second..

11. Recommended Suppliers

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