6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

HCID 44119250CAS 861905-87-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C
InChIKey: YDWZPHAJTNZBEG-UHFFFAOYSA-N
Molecular formula: C13H17BN2O2
Average molar mass: 244.1 g/mol
Monoisotopic mass: 244.13830818

Names & identifiers

Preferred name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
IUPAC: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
English name: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
Molecular formula: C13H17BN2O2
Molecular weight: 244.1

Names & synonyms

937049-58-66-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazoleRefChem:539922689-047-16-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole1H-Indazole-6-boronic acid pinacol esterIndazole-6-boronic acid pinacol esterMFCD07368067DTXSID501006636(1H-INDAZOL-6-YL)BORONIC ACID PINACOL ESTERCS-W006637AC-29518

Show more names

1H-Indazole-6-boronic acid picol esterIndazole-6-boronic acid pinacolatePinacol ester indazole-6-boronic acidIndazole-6-yl-boronic acid pinacol ester6-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-1H-INDAZOLE1H-Indazole, 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole, 2-(1H-Indazol-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole1788080-05-66-IndazoleboroniBCP13850SCHEMBL1318307SCHEMBL5077582SCHEMBL29741038YDWZPHAJTNZBEG-UHFFFAOYSA-N

Database identifiers

CAS: 861905-87-5、937049-58-6
PubChem CID: 44119250
DTXSID: DTXSID501006636
EC Number: 689-047-1
Nikkaji: J3.445.496E

Properties

Computed structural properties

Topological polar surface area: 47.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 319

Physicochemical properties

Melting point: 134 · 134-139°C
Boiling point: 404.1 · 404.1±18.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 13.78 · 13.78±0.40(Predicted)
color: White
InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h5-8H,1-4H3,(H,15,16)
InChIKey: YDWZPHAJTNZBEG-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(B3OC(C)(C)C(C)(C)O3)=C2)C=N1
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

wgk: 3
hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313