2-Chloroquinoline-3-boronic acid

HCID 4198643

Notes Reactions

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Basic information

CAS: 128676-84-6
Standard SMILES: OB(O)c1cc2ccccc2nc1Cl
InChIKey: JAQXYUOPSOXQCG-UHFFFAOYSA-N
Molecular formula: C9H7BClNO2
Average molar mass: 207.42 g/mol
Monoisotopic mass: 207.02583654

Names & identifiers

Preferred name: 2-Chloroquinoline-3-boronic acid
IUPAC: (2-chloroquinolin-3-yl)boronic acid
English name: 2-Chloroquinoline-3-boronic acid
Molecular formula: C9H7BClNO2
Molecular weight: 207.42

Names & synonyms

2-Chloroquinoline-3-boronic acid128676-84-6DTXSID90400737RefChem:259570DTXCID90351593(2-chloroquinolin-3-yl)boronic Acid2-Chloroquinolin-3-boronic acid2-Chloroquinolin-3-ylboronic acidMFCD01114675Boronic acid, B-(2-chloro-3-quinolinyl)-AKOS004116513AB08332

Show more names

2-Chloroquinoline-3-boronicaci2-chlorquinoline-3-boronic acid2-CHLORO-3-QUINOLYL BORONIC ACID(2-chloroquinolin-3-yl)boranediol

2-Chloro-3-quinolineboronic acid, >=95%akos brn-02093-Borono-2-chloroquinoline2-Chloroquinoline-3-boronicacid(2-chloro-3-quinolyl)boronic acid2 - Chloro - 3 - quinolineboronic acid2-chloro-3-quinoline boronic acidAMY17915

Database identifiers

CAS: 128676-84-6
PubChem CID: 4198643
DTXSID: DTXSID90400737
EC Number: 681-188-7
Nikkaji: J277.190J

Properties

Computed structural properties

Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 144 · 144-147℃
Boiling point: 426.2 · 426.2±55.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 5.62 · 5.62±0.30(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C9H7BClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
InChIKey: JAQXYUOPSOXQCG-UHFFFAOYSA-N
SMILES: B(C1=CC2C(N=C1Cl)=CC=CC=2)(O)O
CAS DataBase Reference: 128676 · 128676-84-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

wgk: 3
hs_code: 2933499090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37
Hazard statements: H315-H319-H335
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Chloroquinoline-3-Boronic acid can be converted to 2-chloro-3-hydroxyquinoline in 98% yield by oxidizing with ammonium chloride in aqueous solution with peroxide. Further hydrolysis of 2-chloro-3-hydroxyquinoline yields 3-hydroxy-2-quinolinone.