CAS 872041-86-6 (5-Fluoropyridin-3-yl)boronic acid (HCID 44717403)

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Basic information

CAS: 872041-86-6
Standard SMILES: OB(O)c1cncc(F)c1
InChIKey: FVEDGBRHTGXPOK-UHFFFAOYSA-N
Molecular formula: C5H5BFNO2
Average molar mass: 140.91 g/mol
Monoisotopic mass: 141.03973702

Names & identifiers

Preferred name: (5-Fluoropyridin-3-yl)boronic acid
IUPAC: (5-fluoro-3-pyridinyl)boronic acid
English name: 5-Fluoropyridin-3-ylboronic acid
Molecular formula: C5H5BFNO2
Molecular weight: 140.91

Names & synonyms

5-Fluoropyridine-3-boronic acid872041-86-6(5-Fluoropyridin-3-yl)boronic acidDTXSID50660178RefChem:404047DTXCID60610927640-175-65-Fluoropyridin-3-ylboronic acidMFCD073682435-Fluoro-3-pyridylboronic Acid5-FLUOROPYRIDIN-3-YL-3-BORONIC ACID3-fluoro-5-pyridineboronic acid

Show more names

CAS:872041-86-6Boric acid fluoride-3-5Fluoro-3-pyridine boronic acid5-FLUORO-3-PYRIDINEBORONIC ACID3-Fluoropyridin-5-ylboronic acid3-fluoro-5-pyridine boronic acid

(5-Fluoropyridin-3-yl)boronicacidCS-D0337GS-5867SY0237483-Borono-5-fluoropyridine(5-fluoro-3-pyridyl)boronic acidBCP072713-FLUOROPYRIDINE-5-BORONIC ACID

Database identifiers

CAS: 872041-86-6
PubChem CID: 44717403
DTXSID: DTXSID50660178
EC Number: 640-175-6

Properties

Computed structural properties

Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 233 · 233-236
Boiling point: 292.9 · 292.9±50.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in hot methanol.
form: Crystalline Powder
pka: 5.85 · 5.85±0.10(Predicted)
color: White to off-white
InChI: InChI=1S/C5H5BFNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
InChIKey: FVEDGBRHTGXPOK-UHFFFAOYSA-N
SMILES: B(C1=CC(F)=CN=C1)(O)O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi

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 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.