3D Mol Similar

6-Benzyloxyindole

: Iupac Name：6-phenylmethoxy-1H-indole; CAS No.: 15903-94-3; Molecular Weight：223.275; Modify Date.: 2022-11-23 14:39; Introduction: Indole derivative, as antiviral and antitumor agent 6-Benzyloxyindole Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

: 1.1 Name; 6-Benzyloxyindole; 1.2 Synonyms; 1H-Indole, 6-(phenylmethoxy)- 6-(Benzyloxy)-1H-indole 6-(Benzyloxy)indole 6-(Phenylmethoxy)-1H-indole 6-Benzyloxyindole in stock Factory Indole, 6-(benzyloxy)- NSC 92538

1.3 CAS No.: 15903-94-3

1.4 CID: 260804

1.5 EINECS(EC#): 810-565-2

1.6 Molecular Formula: C15H13NO (isomer)

1.7 Inchi: InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-7-6-13-8-9-16-15(13)10-14/h1-10,16H,11H2

1.8 InChIkey: FPMICYBCFBLGOZ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=CN3

1.10 Isomers Smiles: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=CN3

2. Properties

2.1 Density: 1.196

2.1 Melting point: 116-119°C

2.1 Boiling point: 411.6 °C at 760 mmHg

2.1 Refractive index: 1.669

2.1 Flash Point: 148.9 °C

2.1 Precise Quality: 223.10000

2.1 PSA: 25.02000

2.1 logP: 3.74690

2.1 Appearance: yellow to brown crystalline

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Colourless Crystalline Solid

2.4 Color/Form: yellow to brown

2.5 pKa: 17.17±0.30(Predicted)

2.6 Water Solubility: Hardly soluble in water，Soluble in acetone.

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: Indole derivative, as antiviral and antitumor agent 6-Benzyloxyindole Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: S22;S24/25

4.1 Hazard Declaration: H315

4.1 RIDADR: NONH for all modes of transport

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

4.1 WGK Germany: 3

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

6. NMR Spectrum

7. Synthesis Route

15903-94-3Total: 13 Synthesis Route

100-44-7 206 Suppliers

15903-94-3 128 Suppliers

Literatures:
Tetrahedron, , vol. 52, # 24 p. 8099 - 8112
Yield: null

1484-26-0 55 Suppliers

15903-94-3 128 Suppliers

Literatures:
Liebigs Annalen der Chemie, , p. 765 - 770
Yield: null

4397-53-9 91 Suppliers

15903-94-3 128 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry Letters, , vol. 16, # 22 p. 5913 - 5916
Yield: null

View all

8. Precursor and Product

precursor:

40047-21-0

40047-22-1

99474-13-2

1484-26-0

153805-86-8

109532-26-5

40047-20-9

100-44-7

4397-53-9

2042-14-0

24239-67-6

product :

112332-97-5

2380-86-1

31677-74-4

61675-16-9

1476-33-1

630110-71-3

75259-69-7

898746-82-2

933474-39-6

106792-41-0

57765-22-7

57765-24-9

92855-64-6

View all

9. Other Information

9.0 BRN: 173319

9.1 Chemical Properties: Colourless Crystalline Solid

9.2 Uses: Indole derivative, as antiviral and antitumor agent

10. Computational chemical data

Molecular Weight: 223.275g/mol
Molecular Formula: C₁₅H₁₃NO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 223.099714038
Monoisotopic Mass: 223.099714038
Complexity: 237
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 25
Heavy Atom Count: 17
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: AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADAzhngY8xvLJlACgAzRnRACCiCAxIiAI2aA+bJgMJuLEsZuGOCjm0BnI6AeQ0KMOIAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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12. Realated Product Infomation

1215-59-4 5-Benzyloxyindole

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20289-27-4 7-Benzyloxyindole

2436-15-9 5-Benzyloxyindole-3-acetonitrile

7042-71-9 4-Benzyloxyindole-3-carboxaldehyde

92855-65-7 7-Benzyloxyindole-3-carbaldehyde

92855-64-6 6-Benzyloxyindole-3-carboxaldehyde

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