5-(Benzyloxy)-3-bromo-1H-indole, N-BOC protected

HCID 40428554

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Basic information

CAS: 914349-28-3
Standard SMILES: CC(C)(C)OC(=O)n1cc(Br)c2cc(OCc3ccccc3)ccc21
InChIKey: NHBAORGFRKXFIJ-UHFFFAOYSA-N
Molecular formula: C20H20BrNO3
Average molar mass: 402.3 g/mol
Monoisotopic mass: 401.06266

Names & identifiers

Preferred name: 5-(Benzyloxy)-3-bromo-1H-indole, N-BOC protected
IUPAC: tert-butyl 3-bromo-5-phenylmethoxyindole-1-carboxylate
English name: 1-Boc-5-benzyloxy-3-bromoindole
Molecular formula: C20H20BrNO3
Molecular weight: 402.28

Names & synonyms

5-(Benzyloxy)-3-bromo-1H-indole, N-BOC protectedRefChem:530777817-180-91-Boc-5-Benzyloxy-3-bromoindole914349-28-3tert-Butyl 5-(benzyloxy)-3-bromo-1H-indole-1-carboxylatetert-butyl 3-bromo-5-phenylmethoxyindole-1-carboxylateMFCD058647701-Boc-5-(benzyloxy)-3-bromoindoleSCHEMBL1958918DTXSID70654337NHBAORGFRKXFIJ-UHFFFAOYSA-N

Show more names

5-(Benzyloxy)-3-bromo-1H-indole,N-BOCprotected98%5-(Benzyloxy)-3-bromo-1H-indole, N-BOC protected 98%1H-Indole-1-carboxylic acid, 3-bromo-5-(phenylmethoxy)-, 1,1-dimethylethyl estertert-Butyl 5-(benzyloxy)-3-bromo-1H-indole-1-carboxylate, 5-(Benzyloxy)-3-bromo-1-(tert-butoxycarbonyl)-1H-indole

AKOS016006265PS-10997SY372689DB-079038CS-0362696F753829tert-butyl 5-benzyloxy-3-bromo-indole-1-carboxylate

Database identifiers

CAS: 914349-28-3
PubChem CID: 40428554
DTXSID: DTXSID70654337
EC Number: 817-180-9

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 458

Physicochemical properties

storage temp.: 2 · 2-8°C
form: Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.