CAS 214360-48-2 2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (HCID 3570229)

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Basic information

CAS: 214360-48-2
Standard SMILES: CC1(C)OB(c2ccccc2C#N)OC1(C)C
InChIKey: SKQNWSBNAIOCOC-UHFFFAOYSA-N
Molecular formula: C13H16BNO2
Average molar mass: 229.08 g/mol
Monoisotopic mass: 229.12740915

Names & identifiers

Preferred name: 2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
English name: 2-Cyanophenylboronic acid, pinacol ester
Molecular formula: C13H16BNO2
Molecular weight: 229.08

Names & synonyms

2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolaneRefChem:453735678-824-0214360-48-22-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile2-Cyanophenylboronic acid pinacol ester2-Cyanophenylboronic acid, pinacol esterMFCD040387472-CYANOBENZENEBORONIC ACID PINACOL ESTER(2-CYANOPHENYL)BORONIC ACID PINACOL ESTERAKOS0041151862-Cyanophenylboronic acid pinacol ester, 97%

Show more names

AKOS BRN-1132CAS:214360-48-2Trimethoprim Impurity 212-CYANOPHENYLBORONIC ACID, PICOL ESTER2-Cyanobenzeneboronic acid, pinacol ester2-Cyanophenylboronic acid pinacol ester 97%2-Cyanobenzeneboronic acid, pinacol ester 97%2-Cyanophenylboronic acid pinacol ester - [C2795]

2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrileBCP106092-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileCrisaborole Impurity 94Pinacolborane Impurity 1Benzonitrile, 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-FT-0647958SCHEMBL520252

Properties

Computed structural properties

Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 329

Physicochemical properties

Melting point: 85 · 85-90 °C
Boiling point: 357.1 · 357.1±25.0 °C(Predicted)
Density: 1.06 · 1.06±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
Appearance: White to off-white Solid
InChI: InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,1-4H3
InChIKey: SKQNWSBNAIOCOC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1B1OC(C)(C)C(C)(C)O1
CAS DataBase Reference: 214360 · 214360-48-2(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.