5-Benzyloxyindole
- Iupac Name：5-phenylmethoxy-1H-indole
- CAS No.: 1215-59-4
- Molecular Weight：223.26982
- Modify Date.: 2022-11-06 03:19
- Introduction: Reactant in regio- and stereoselective morpholine-catalyzed direct C-3 alkenylation with α,β-unsaturated aldehydes Reactant in selective debenzylation of protective groups using SiliaCat-palladium under mild reaction conditions Reactant in metal-free Friedel-Crafts alkylation reactions Reactant in preparation of protein kinase (PKC) inhibitors Reactant in preparation of indole/quinoline carbothioic acid amide derivatives.
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1. Names and Identifiers
- 1.1 Name
- 5-Benzyloxyindole
- 1.2 Synonyms
1H-Indole, 5-(phenylmethoxy)- 5-(Benzyloxy)-1H-indole 5-(Phenylmethoxy)-1H-indole 5-(Phenylmethoxy)indole 5-BENZYLOXY-1H-INDOLE 5-benzyloxy-indol Benzyl 1H-indol-5-yl ether Benzyloxy-5 indole BENZYLOXYINDOLE(5-) CC-1-17 Indole, 5-(benzyloxy)- NSC 62895 TIMTEC-BB SBB003331
- 1.3 CAS No.
- 1215-59-4
- 1.4 CID
- 14624
- 1.5 EINECS(EC#)
- 214-930-1
- 1.6 Molecular Formula
- C15H13NO (isomer)
- 1.7 Inchi
- InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2
- 1.8 InChkey
- JCQLPDZCNSVBMS-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3
- 1.10 Isomers Smiles
- C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3
2. Properties
- 2.1 Density
- 1.196
- 2.1 Melting point
- 96-102℃
- 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 Solubility
- ethanol: may be hazy yellow
- 2.2 Appearance
- white to off-white crystalline powder
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- Off-white to beige powder
- 2.5 Color/Form
- Powder
- 2.6 pKa
- 16.63±0.30(Predicted)
- 2.7 Water Solubility
- ethanol: may be hazy yellow
- 2.8 Stability
- Stable under normal temperatures and pressures.
- 2.9 StorageTemp
- 2-8°C
3. Use and Manufacturing
- 3.1 Purification Methods
- It is recrystallised from *C6H6/pet ether or pet ether. The picrate forms red crystals from *C6H6 and has m 142-143o. [Burton & Leong Chem Ind (London) 1035 1953, Ek & Witkop J Am Chem Soc 76 5579 1954, fluorescence: Bridges & Williams Biochem J 107 225 1968, Beilstein 27 III/IV 1758.] 5-Benzyloxyindole Preparation Products And Raw materials Preparation Products
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S26
- 4.1 Hazard Class
- IRRITANT
- 4.1 RIDADR
- 25kgs
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- NL4850000
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
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 | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
1215-59-4Total: 19 Synthesis Route
9. Other Information
- 9.0 BRN
- 173532
- 9.1 Chemical Properties
- Off-white to beige powder
- 9.2 Purification Methods
- It is recrystallised from *C6H6/pet ether or pet ether. The picrate forms red crystals from *C6H6 and has m 142-143o. [Burton & Leong Chem Ind (London) 1035 1953, Ek & Witkop J Am Chem Soc 76 5579 1954, fluorescence: Bridges & Williams Biochem J 107 225 1968, Beilstein 27 III/IV 1758.]
10. Computational chemical data
- Molecular Weight: 223.26982g/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+bJgMJuLEsZuGOCjk0BHI6Aew0LIOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==
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