CAS 89878-14-8 3-(Diethylboryl)pyridine (HCID 642851)

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Basic information

CAS: 89878-14-8
Standard SMILES: CCB(CC)c1cccnc1
InChIKey: OJKBCQOJVMAHDX-UHFFFAOYSA-N
Molecular formula: C9H14BN
Average molar mass: 147.03 g/mol
Monoisotopic mass: 147.12192985

Names & identifiers

Preferred name: 3-(Diethylboryl)pyridine
IUPAC: diethyl(pyridin-3-yl)borane
English name: DIETHYL(3-PYRIDYL)BORANE
Molecular formula: C9H14BN
Molecular weight: 147.03

Names & synonyms

Diethyl(3-pyridyl)borane89878-14-83-(diethylboryl)pyridinepyridine, 3-(diethylboryl)-3-pyridyldiethylboranediethyl-3-pyridylborane3-pyridinyldiethylborane3BC5KW7BC53-DIETHYLBOROPYRIDINEUNII-3BC5KW7BC5DTXSID00349087EC 627-082-6

Show more names

5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridineAbiraterone interMediateDiethyl(3-pyridyl)bo3-(diethyboryl)pyridineAbiraterone Impurity 35Abiraterone Impurity 70Abiraterone Impurity 03Dithyl (3-Pyridyl)borane

RefChem:92612DTXCID60300159InChI=1/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2HDiethyl(3-pyridinyl)borane3-(diethylboranyl)pyridinediethyl(pyridin-3-yl)boraneMFCD00012348C9H14BN

Database identifiers

CAS: 89878-14-8
PubChem CID: 642851
DTXSID: DTXSID00349087
UNII: 3BC5KW7BC5
EC Number: 627-082-6
Nikkaji: J633.155F

Properties

Computed structural properties

Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 102

Physicochemical properties

Melting point: 172 · 172-175 °C(lit.)
Boiling point: 205.9 · 205.9±22.0 °C(Predicted)
Density: 0.86 · 0.86±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 4.4 · 4.40±0.12(Predicted)
form: Solid
color: White to Almost white
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C9H14BN/c1-3-10(4-2)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3
InChIKey: OJKBCQOJVMAHDX-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1B(CC)CC
CAS DataBase Reference: 89878 · 89878-14-8(CAS DataBase Reference)
FDA UNII: 3 BC5KW7BC5 · 3BC5KW7BC5
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 3.6% (2 of 55) of reports.

Warning

H315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 55 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 10-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24464

Hazard Classes and CategoriesSkin Irrit. 2 (89.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 3 items

UsesReactant for: preparation of inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase as potential anticancer agents, N-Methylation reactions of the pyridyl group, Palladium catalyzed amination reactions, intramolecular Heck reactions, Coupling reactions and Synthesis of trisubstituted pyrimidines from polyhalopyrimidines via Suzuki coupling.

UsesReactant for:Preparation of inhibitors of ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase as potential anticancer agentsN-Methylation reactions of the pyridyl groupPalladium catalyzed amination reactionsIntramolecular Heck reactionsCoupling reactionsSynthesis of trisubstituted pyrimidines from polyhalopyrimidines via Suzuki coupling

Usessuzuki reaction