7-Methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

HCID 53216776CAS 1072812-69-1

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12
InChIKey: PUMBCQFXUXKTHQ-UHFFFAOYSA-N
Molecular formula: C15H20BNO3
Average molar mass: 273.14 g/mol
Monoisotopic mass: 273.1536239

Names & identifiers

Preferred name: 7-Methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
IUPAC: 7-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
English name: 7-Methoxy-1H-indole-2-boronic acid pinacol ester
Molecular formula: C15H20BNO3
Molecular weight: 273.14

Names & synonyms

1072812-69-17-Methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indoleDTXSID30681922RefChem:310936DTXCID306326717-Methoxyindole-2-boronic acid pinacol ester7-METHOXY-1H-INDOLE-2-BORONIC ACID PINACOL ESTERMFCD118583577-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole(7-METHOXY-1H-INDOL-2-YL)BORONIC ACID PINACOL ESTERSCHEMBL593607PUMBCQFXUXKTHQ-UHFFFAOYSA-N

Show more names

7-methoxy-1H-indole-2-boronic acid picol ester7-Methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)1H-Indole, 7-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

CPD2801-A8AKOS015999421MB10187AC-31582AS-55653SY123374DB-059593CS-0063422

Database identifiers

CAS: 1072812-69-1
PubChem CID: 53216776
DTXSID: DTXSID30681922
EC Number: 687-133-3

Properties

Computed structural properties

Topological polar surface area: 43.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 358

Physicochemical properties

Boiling point: 430.7 · 430.7±25.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 16.25 · 16.25±0.30(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.