CAS 159624-15-4 tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate (HCID 2773231)

Substructure search Find similar structures

Basic information

CAS: 159624-15-4
Standard SMILES: CC(C)(C)OC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIKey: LVHGGVGVAUJQBB-UHFFFAOYSA-N
Molecular formula: C17H26BNO4
Average molar mass: 319.2 g/mol
Monoisotopic mass: 319.19548871

Names & identifiers

Preferred name: tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
IUPAC: tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
English name: (2-Boc-aminophenyl)boronic acid, pinacol ester
Molecular formula: C17H26BNO4
Molecular weight: 319.2

Names & synonyms

159624-15-4tert-Butyl (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamateDTXSID20378293tert-butyl [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamateRefChem:1099480DTXCID60329320Tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate2-(Boc-amino)phenylboronic Acid Pinacol EsterMFCD03411943(2-boc-aminophenyl)boronic acid, pinacol ester2-(boc-amino)benzeneboronic acid pinacol esterSCHEMBL14560

Show more names

Tert-Butyl-N-[2-(4,4,5,5-Tetrameth2-Boc-aminophenylboronic acidolester2-n-boc-phenylboronic acid pinacol estertert-Butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-N-BOC-2-AMINOPHENYLBORONIC ACID, PINACOL ESTER2-(Boc-amino)benzeneboronic acid pinacol ester, 97%

tert-Butyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-carbamateCarbamic acid, N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dimethylethyl ester2-(N-Boc-amino)phenylboronic acid pinacol ester, 97%2-(tert-Butoxycarbonylamino)phenylboronic acid pinacol estertert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbamate2-(N-Boc-amino)phenylboronic acid pinacol esterLVHGGVGVAUJQBB-UHFFFAOYSA-N2-boc-aminophenylboronic acid, pinacol ester

Properties

Computed structural properties

Topological polar surface area: 56.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 428

Physicochemical properties

Melting point: 96 · 96-100 °C(lit.)
Boiling point: 383.4 · 383.4±25.0 °C(Predicted)
Density: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 14 · 14.00±0.70(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKey: LVHGGVGVAUJQBB-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Nc1ccccc1B2OC(C)(C)C(C)(C)O2
CAS DataBase Reference: 159624 · 159624-15-4(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements

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)

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