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3-Chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

CAS 1218790-15-8Formula C13H14BClFNO2MW 281.52PubChem 53217162

This compound is a halogenated benzonitrile derivative featuring a pinacol boronate ester. It serves as a versatile building block in organic synthesis, particularly for Suzuki-Miyaura cross-coupling reactions.

Loading RDKit molecule structure...
InChIKey: RTOGPVMSCHKPTC-UHFFFAOYSA-NC13H14BClFNO2 | MW 281.52

Chemical Identity

Molecular Formula

C13H14BClFNO2

Molecular Weight

281.52 g/mol

Exact Mass

281.079015

PubChem CID

53217162

SMILES String

CC1(C)OB(c2cc(C#N)cc(Cl)c2F)OC1(C)C

Names & Synonyms

3-Chloro-5-cyano-2-fluorophenylboronic acid, pinacol ester3-Chloro-5-cyano-2-fluorophenylboronic acid pinacol esterBenzonitrile, 3-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
External Identifiers
MFCD15143597SCHEMBL17775103SCHEMBL30198023DTXSID40682263AKOS022183934AT17118BS-21144DB-356979CS-0176316

Catalog Overview

3-Chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organoboron compound characterized by a benzonitrile core substituted with chlorine, fluorine, and a pinacol boronate ester group. Its molecular formula is C13H14BClFNO2 and its molecular weight is 281. 52 g/mol. The pinacol boronate ester moiety makes it highly reactive in palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds.

Use Context

  • Research chemical sourcing
  • Custom synthesis and catalog availability review
  • COA, SDS, pricing, and fulfillment workflow
Read more catalog context

3-Chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is an organoboron compound characterized by a benzonitrile core substituted with chlorine, fluorine, and a pinacol boronate ester group. Its molecular formula is C13H14BClFNO2 and its molecular weight is 281.52 g/mol. The pinacol boronate ester moiety makes it highly reactive in palladium-catalyzed cross-coupling reactions, such as the Suzuki-Miyaura coupling, enabling the formation of new carbon-carbon bonds. The presence of halogen atoms (chlorine and fluorine) on the aromatic ring provides additional sites for further functionalization or can influence the electronic properties of target molecules. This compound is primarily utilized as a functionalized intermediate in the synthesis of complex organic molecules for research purposes.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

white to off-white crystalline powder

Physical State

solid

Melting Point

69.0 °C

Boiling Point

307.0 °C

Density

1.3 g/cm³

Water Solubility

7.76 × 10⁻⁵ mol/L

Flash Point

247.0 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • Handle with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Use in a well-ventilated area or under a fume hood to avoid inhalation of dust or vapors. Avoid contact with skin and eyes. In case of contact, rinse immediately with plenty of water. Store in a cool, dry place, away from incompatible materials. Consult the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures.

Related Products / Graph Discovery

Related products, derivatives, keywords, and application cues for catalog discovery.

Similar products (text references)

1218790-13-6CAS 1218790-13-6
1628684-14-9CAS 1628684-14-9
1383985-27-0CAS 1383985-27-0
1227163-36-1CAS 1227163-36-1
2819708-22-8CAS 2819708-22-8

Recommended application cues

Research intermediateCustom synthesis building block

Catalog discovery cues, not supplier-verified claims.

Related HS Code / Compliance

HS Code: 293190GHS Pictograms: GHS07Shipment review: Shipment details require review before fulfillment.

Compliance cues are non-linked reference tags and require shipment review.

Catalog navigation

Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.