5,6-Bis(phenylmethoxy)-1H-indole

HCID 20920

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Basic information

CAS: 4790-19-6
Standard SMILES: c1ccc(COc2cc3cc[nH]c3cc2OCc2ccccc2)cc1
InChIKey: JEUGWNYIRZKHDS-UHFFFAOYSA-N
Molecular formula: C22H19NO2
Average molar mass: 329.4 g/mol
Monoisotopic mass: 329.14157885

Names & identifiers

Preferred name: 5,6-Bis(phenylmethoxy)-1H-indole
IUPAC: 5,6-bis(phenylmethoxy)-1H-indole
English name: 5,6-Dibenzyloxyindole
Molecular formula: C22H19NO2
Molecular weight: 329.39

Names & synonyms

5,6-bis(phenylmethoxy)-1H-indoleRefChem:5279485,6-Bis(benzyloxy)-1H-indole4790-19-65,6-Dibenzyloxyindole5,6-Bis(benzyloxy)indoleINDOLE, 5,6-DIBENZYLOXY-MFCD000227791H-Indole, 5,6-bis(phenylmethoxy)-6PA5PF7ARMNSC-83220NSC83220

Show more names

NSC 832205,6-dibenzyloxy-indol5,6-Dibenzyloxyindole >=98%5,6-bis(phenylmethoxy)-1h-indol

Indole,6-dibenzyloxy-UNII-6PA5PF7ARM5,6-dibenzyloxy-1H-indoleNCIOpen2_009180SCHEMBL2077679DTXSID001973281H-Indole,6-bis(phenylmethoxy)-5,6-Dibenzyloxyindole, >=98%

Database identifiers

CAS: 4790-19-6
PubChem CID: 20920
DTXSID: DTXSID00197328
UNII: 6PA5PF7ARM
EC Number: 692-985-4
Nikkaji: J41.040C

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 34.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 25
Formal charge: 0
Complexity: 389

Physicochemical properties

Melting point: 114 · 114-115℃
Boiling point: 525 ℃ · 525℃
Density: 1.214 · 1.214
Flash point: 185 ℃ · 185℃
storage temp.: -20 °C · -20°C
pka: 16.8 · 16.80±0.30(Predicted)
form: solid
InChI: 1S/C22H19NO2/c1-3-7-17(8-4-1)15-24-21-13-19-11-12-23-20(19)14-22(21)25-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2
InChIKey: JEUGWNYIRZKHDS-UHFFFAOYSA-N
SMILES: C(Oc1cc2cc[nH]c2cc1OCc3ccccc3)c4ccccc4
FDA UNII: 6 PA5PF7ARM · 6PA5PF7ARM
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
RTECS: 6150000 · NL6150000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.