CAS 765916-91-4 2-Cyano-3-fluorophenylboronic acid pinacol ester (HCID 22273603)

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Basic information

CAS: 765916-91-4
Standard SMILES: CC1(C)OB(c2cccc(F)c2C#N)OC1(C)C
InChIKey: TXGKJULMHJEZTA-UHFFFAOYSA-N
Molecular formula: C13H15BFNO2
Average molar mass: 247.07 g/mol
Monoisotopic mass: 247.11798734

Names & identifiers

Preferred name: 2-Cyano-3-fluorophenylboronic acid pinacol ester
IUPAC: 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
English name: 2-Cyano-3-fluorophenylboronic acid pinacol ester
Molecular formula: C13H15BFNO2
Molecular weight: 247.07

Names & synonyms

2-CYANO-3-FLUOROPHENYLBORONIC ACID PINACOL ESTERRefChem:470630805-002-2765916-91-42-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileMFCD09878541DTXSID006241642-cyano-3-fluorophenylboronic acid, pinacol esterAKOS022172825CS-00846792-Cyano-3-fluorophenlyboronic acid pinacol ester(2-CYANO-3-FLUOROPHENYL)BORONIC ACID PINACOL ESTER

Show more names

2-Cyano-3-fluorophenylboronic acid pinacol esteBenzonitrile,2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaboro...

2-FLUORO-6-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILETXGKJULMHJEZTA-UHFFFAOYSA-NTXGKJULMHJEZTA-UHFFBenzonitrile, 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-A865448SCHEMBL1534864AB53945NCGC00662707-01

Database identifiers

CAS: 765916-91-4
PubChem CID: 22273603
DTXSID: DTXSID00624164
EC Number

Properties

Computed structural properties

Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 360

Physicochemical properties

Boiling point: 357.8 · 357.8±32.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: Off-white to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is used as a reagent in the synthesis of tetramethylpiperidinyl benzamides as inhibitors of Enhancer of Zeste Homolog 2 (EZH2).