CAS 819849-20-2 (2-Fluoro-5-nitrophenyl)boronic acid (HCID 2763280)

Substructure search Find similar structures

Basic information

CAS: 819849-20-2
Standard SMILES: O=[N+]([O-])c1ccc(F)c(B(O)O)c1
InChIKey: SYAFEPQKPQIRAL-UHFFFAOYSA-N
Molecular formula: C6H5BFNO4
Average molar mass: 184.92 g/mol
Monoisotopic mass: 185.029566

Names & identifiers

Preferred name: (2-Fluoro-5-nitrophenyl)boronic acid
IUPAC: (2-fluoro-5-nitrophenyl)boronic acid
English name: 2-Fluoro-5-nitrophenylboronic acid
Molecular formula: C6H5BFNO4
Molecular weight: 184.92

Names & synonyms

(2-fluoro-5-nitrophenyl)boronic acidRefChem:395850965-406-02-Fluoro-5-nitrophenylboronic acid819849-20-2MFCD030929292-fluoro-5-nitrophenylboronicacid(2-fluoro-5-nitro-phenyl)boronic AcidBoronic acid, (2-fluoro-5-nitrophenyl)-SCHEMBL1199420CHEMBL5174005DTXSID30376866

Show more names

3-Borono-4-fluoronitrobenzene5-NITRO-2-FLUOROPHENYLBORONIC ACID2-FLUORO-5-NITROBENZENEBORONIC ACIDB-(2-fluoro-5-nitrophenyl)-Boronic acidBoronic acid, B-(2-fluoro-5-nitrophenyl)-2-Fluoro-5-nitrophenylboronic acid - [F2277]2-Fluoro-5-nitrophenylboronic acid(contains varying amounts of Anhydride)

2-fluoro-5-nSCHEMBL29894970SBB0650802-fluoro-5-nitro phenyl boronic acidAKOS006346481AB13165CS-W002992AS-17775

Database identifiers

CAS: 819849-20-2
PubChem CID: 2763280

Properties

Computed structural properties

Topological polar surface area: 86.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 366.8 · 366.8±52.0 °C(Predicted)
Density: 1.49 · 1.49±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.72 · 6.72±0.58(Predicted)
form: Powder
color: White
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C6H5BFNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey: SYAFEPQKPQIRAL-UHFFFAOYSA-N
SMILES: B(C1=CC([N+]([O-])=O)=CC=C1F)(O)O
CAS DataBase Reference: 819849 · 819849-20-2(CAS DataBase Reference)
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

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2931900090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Fluoro-5-nitrobenzeneboronic acid is employed as a important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.