3,5-Dimethylisoxazole-4-boronic acid pinacol ester

HCID 2758656

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Basic information

CAS: 832114-00-8
Standard SMILES: Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N
Molecular formula: C11H18BNO3
Average molar mass: 223.08 g/mol
Monoisotopic mass: 223.13797384

Names & identifiers

Preferred name: 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
IUPAC: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
English name: 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
Molecular formula: C11H18BNO3
Molecular weight: 223.08

Names & synonyms

3,5-Dimethylisoxazole-4-boronic acid pinacol ester3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazoleRefChem:487036675-095-0832114-00-8MFCD058639103,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole3,5-Dimethylisoxazole-4-boronic acid, pinacol esterSCHEMBL174783orb2940089

Show more names

Talazoparib Impurity 1-4-(4,4,5,5-tetramethyL3,5-Dimethylisoxazole-4-b...3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHY3,5-DIMETHYLISOXAZOLEBORONIC ACID PINACOL ESTER5-DIMETHYLISOXAZOLE-4-BORONIC ACID PINACOL ESTER3,5-Dimethyl-4-isoxazoleboronic Acid Pinacol Ester3,5-DIMETHYL-ISOXAZOLE-4-BORONIC ACID PINACOL ESTER

DTXSID80374433CVLHETBAROWASE-UHFFFAOYSA-N(3,5-DIMETHYLISOXAZOL-4-YL)BORONIC ACID PINACOL ESTERCS-D1108SBB071324TYD-00490AKOS015907286PB15817

Database identifiers

CAS: 832114-00-8
PubChem CID: 2758656
DTXSID: DTXSID80374433
EC Number: 675-095-0
Nikkaji: J2.942.169B

Properties

Computed structural properties

Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 95 · 95-99 °C(lit.)
Boiling point: 324.7 · 324.7±42.0 °C(Predicted)
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: -1.5 · -1.50±0.28(Predicted)
form: Solid
color: White to pale brown
InChI: InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N
SMILES: O1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1
CAS DataBase Reference: 832114 · 832114-00-8(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (37.5%): 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 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.