CAS 197958-29-5 Pyridine-2-boronic acid (HCID 2762745)

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Basic information

CAS: 197958-29-5
Standard SMILES: OB(O)c1ccccn1
InChIKey: UMLDUMMLRZFROX-UHFFFAOYSA-N
Molecular formula: C5H6BNO2
Average molar mass: 122.92 g/mol
Monoisotopic mass: 123.0491586

Names & identifiers

Preferred name: Pyridine-2-boronic acid
IUPAC: pyridin-2-ylboronic acid
English name: 2-Pyridineboronic acid
Molecular formula: C5H6BNO2
Molecular weight: 122.92

Names & synonyms

Pyridine-2-boronic acidRefChem:870726803-283-62-Pyridineboronic acid197958-29-5Pyridin-2-ylboronic Acid2-Pyridinylboronic acid2-pyridylboronic acidBoronic acid, B-2-pyridinyl-(pyridin-2-yl)boronic acidMFCD00151844pyridinylboronic acid

Show more names

2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINECAS:197958-29-52-PyridineboronicPyridin-2-bronic Acid2-PYRIDINEBORNIC ACID

2-Pyridinylboronicacidpyridin-2-yl boronic acidpyridin-2-yl-boronic acidAC-956DS-3761SY002440Pyridin-2-boronic Acidpyridylboronic acid

Database identifiers

CAS: 197958-29-5
PubChem CID: 2762745
DTXSID: DTXSID00376414
UNII: 7TM7U3Z8NK
EC Number: 803-283-6
Nikkaji: J1.486.163G

Properties

Computed structural properties

Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 89

Physicochemical properties

Melting point: 300 · >300
Boiling point: 308.8 · 308.8±34.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 7.79 · 7.79±0.53(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: InChI=1S/C5H6BNO2/c8-6(9)5-3-1-2-4-7-5/h1-4,8-9H
InChIKey: UMLDUMMLRZFROX-UHFFFAOYSA-N
SMILES: C1(B(O)O)=NC=CC=C1
CAS DataBase Reference: 197958 · 197958-29-5(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (97.4%)；STOT SE 3 (100%)

Safety data

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38-41-37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Keep Cold under -20C
safety_code: 26-36/37/39-39
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Precautionary statements

Chemistry & industry

Applications · 1 item

Uses2-Pyridineboronic Acid is used in organic synthesis as a reagent in Suzuki cross-coupling reactions, for example in the synthesis of aryl- and heteroaryl-substituted 3-benzyloxyisothiazoles and novel fluorescent 3-aryl- and 3-methyl-7-aryl-[1,2,3]triazolo[1,5-a]pyridines.