4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

HCID 2760588CAS 179117-44-3

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Basic information

Standard SMILES: CC1(C)OB(c2ccc(C(N)=O)cc2)OC1(C)C
InChIKey: NWEMAGLLVQDEKL-UHFFFAOYSA-N
Molecular formula: C13H18BNO3
Average molar mass: 247.1 g/mol
Monoisotopic mass: 247.1379736

Names & identifiers

Preferred name: 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
English name: 4-AMINOCARBONYLPHENYLBORONIC ACID, PINACOL ESTER
Molecular formula: C13H18BNO3
Molecular weight: 247.1

Names & synonyms

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamideRefChem:516994675-000-2179117-44-34-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide4-Aminocarbonylphenylboronic acid pinacol ester4-aminocarbonylphenylboronic acid, pinacol esterMFCD056638874-(Aminocarbonyl)phenylboronic acid pinacol ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzamideBENZAMIDE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-SCHEMBL476916

Show more names

4-Carbamoylbenzeneboronic acid pinacol ester

DTXSID20375242NWEMAGLLVQDEKL-UHFFFAOYSA-NALBB-034508AKOS015910395AB22030BS-2087SY0637694-Carbamoylphenylboronic Acid Pinacol Ester

Database identifiers

CAS: 179117-44-3
PubChem CID: 2760588
DTXSID: DTXSID20375242
EC Number: 675-000-2
Nikkaji: J3.314.031B

Properties

Computed structural properties

Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 319

Physicochemical properties

Melting point: 174.9 · 174.9-180.3 °C
Boiling point: 388.2 · 388.2±25.0 °C(Predicted)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 15.86 · 15.86±0.50(Predicted)
color: White
InChI: 1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)
InChIKey: NWEMAGLLVQDEKL-UHFFFAOYSA-N
SMILES: B2(OC(C(O2)(C)C)(C)C)c1ccc(cc1)C(=O)N
CAS DataBase Reference: 179117 · 179117-44-3(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HS Code: 2931900090 · 2931900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.