3D Mol Similar

5-Methoxyindole

Iupac Name：5-methoxy-1H-indole

CAS No.: 1006-94-6

Molecular Weight：147.177

Modify Date.: 2022-11-06 03:20

Introduction: white to light brownish crystalline powder View more+

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1. Names and Identifiers

1.1 Name: 5-Methoxyindole
1.2 Synonyms: 1H-Indole, 5-methoxy- 5-MeO-indole 5-Methoxy indole 5-Methoxy-1H-indole 5-methoxy-1H-indole(SALTDATA: FREE) 5-methoxy-2,3-dihydro-1H-indole 5-methoxy-indol 5-methoxy-indole 5-METHOXYINDOLE (5MeOI) 5-METHOXYINDOLE REPANIDAL 5-MethoxyindoleF 5-Methoxylindole 5-OMe-indole EINECS 213-745-3 Femedol methoxy-5indole Methoxyindole MFCD00005674 NSC 521752

1.3 CAS No.: 1006-94-6

1.4 CID: 13872

1.5 EINECS(EC#): 213-745-3

1.6 Molecular Formula: C9H9NO (isomer)

1.7 Inchi: InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3

1.8 InChkey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC2=C(C=C1)NC=C2

1.10 Isomers Smiles: COC1=CC2=C(C=C1)NC=C2

2. Properties

2.1 Density: 1.169

2.1 Melting point: 56-58℃

2.1 Boiling point: 176-178℃ (17 mmHg)

2.1 Refractive index: 1.637

2.1 Flash Point: 109.2 oC

2.1 Precise Quality: 147.06800

2.1 PSA: 25.02000

2.1 logP: 2.17650

2.1 Appearance: White solid.

2.2 Storage: Keep Cold. Light Sensitive.

2.3 Chemical Properties: white to light brownish crystalline powder

2.4 Color/Form: Yellow to Brown Solid

2.5 pKa: 16.70±0.30(Predicted)

2.6 Water Solubility: insoluble

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 32 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 2 of 32 companies. For more detailed information, please visit ECHA C&L website

Of the 6 notification(s) provided by 30 of 32 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Purification Methods: Crystallise 5-methoxyindole from cyclohexane pet ether or pet ether/Et2O. [Saito & Kikugawa J Heterocycl Chem 16 1325 1979, Beilstein 21 III/IV 765, 21/3 V 18.] 5-Methoxyindole Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Class: IRRITANT, KEEP COLD, LIGHT SENSITIVE

4.1 Hazard Declaration: H315; H319; H335

4.1 RIDADR: 50kgs

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: NL9500000

4.1 Sensitive: Light Sensitive

4.2 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NL9500000

CHEMICAL NAME :: Indole, 5-methoxy-

CAS REGISTRY NUMBER :: 1006-94-6

LAST UPDATED :: 199109

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C9-H9-N-O

MOLECULAR WEIGHT :: 147.19

WISWESSER LINE NOTATION :: T56 BMJ GO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 370 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 9,453,1974

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Synthesis Route

1006-94-6Total: 64 Synthesis Route

120-72-9 339 Suppliers

1006-94-6 332 Suppliers

Literatures:
European Journal of Medicinal Chemistry, , vol. 46, # 1 p. 364 - 369
Yield: null

100-17-4 46 Suppliers

1006-94-6 332 Suppliers

Literatures:
Liebigs Annalen der Chemie, , p. 203 - 208
Yield: null

591-31-1 159 Suppliers

1006-94-6 332 Suppliers

Literatures:
Journal of Medicinal Chemistry, , vol. 47, # 25 p. 6270 - 6282
Yield: null

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8. Precursor and Product

precursor:

104-94-9

4792-58-9

89302-15-8

4284-48-4

4382-54-1

591-31-1

88131-62-8

74054-28-7

7699-18-5

100-17-4

21778-81-4

1006-94-6

58246-80-3

4770-33-6

99275-47-5

1930-89-8

32989-62-1

120-72-9

21857-45-4

61293-32-1

13815-71-9

1215-59-4

5367-32-8

10601-19-1

2581-34-2

View all

product :

23304-48-5

712-09-4

608-07-1

16620-52-3

56995-12-1

52055-22-8

60523-82-2

73-31-4

1006-94-6

2436-17-1

68935-49-9

37795-77-0

99275-48-6

20731-70-8

99275-49-7

6705-03-9

1953-54-4

61675-19-2

21857-45-4

3671-01-0

3949-14-2

39974-94-2

51843-22-2

85092-83-7

21987-25-7

View all

9. Other Information

9.0 BRN: 116722

9.1 Chemical Properties: white to light brownish crystalline powder

9.2 Uses: 5-Methoxyindole (cas# 1006-94-6) is a compound useful in organic synthesis.

9.3 Synthesis Reference(s): Journal of Heterocyclic Chemistry, 26, p. 1405, 1989 DOI: 10.1002/jhet.5570260533
The Journal of Organic Chemistry, 58, p. 5558, 1993 DOI: 10.1021/jo00072a052
Tetrahedron Letters, 27, p. 837, 1986 DOI: 10.1016/S0040-4039(00)84114-3

9.4 Purification Methods: Crystallise 5-methoxyindole from cyclohexane pet ether or pet ether/Et2O. [Saito & Kikugawa J Heterocycl Chem 16 1325 1979, Beilstein 21 III/IV 765, 21/3 V 18.]

10. Computational chemical data

Molecular Weight: 147.177g/mol
Molecular Formula: C₉H₉NO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 147.068413911
Monoisotopic Mass: 147.068413911
Complexity: 138
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 25
Heavy Atom Count: 11
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: AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAzBngY+xvLJlACgAzRnRACCiCAxIiAI2aA+bJgMJuLEsZuEMChk0BHI6Aew0LIOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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