CAS 874219-36-0 3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) (HCID 24901771)

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Basic information

CAS: 874219-36-0
Standard SMILES: CCOC(=O)c1cc(B(O)O)ccc1F
InChIKey: YCXMTPOFCTUKTB-UHFFFAOYSA-N
Molecular formula: C9H10BFO4
Average molar mass: 211.98 g/mol
Monoisotopic mass: 212.0656171

Names & identifiers

Preferred name: 3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: (3-ethoxycarbonyl-4-fluorophenyl)boronic acid
English name: 3-Ethoxycarbonyl-4-fluorophenylboronic acid
Molecular formula: C9H10BFO4
Molecular weight: 211.98

Names & synonyms

3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)RefChem:495153834-014-0874219-36-03-ETHOXYCARBONYL-4-FLUOROPHENYLBORONIC ACID(3-ethoxycarbonyl-4-fluorophenyl)boronic acid(3-(ethoxycarbonyl)-4-fluorophenyl)boronic acidMFCD080618363-(Ethoxycarbonyl)-4-fluorobenzeneboronic acid1-Ethyl 5-borono-2-fluorobenzoate[3-(ethoxycarbonyl)-4-fluorophenyl]boronic acid(3-ethoxycarbonyl-4-fluoro-phenyl)boronic acid

Show more names

ETHYL 5-BORONO-2-FLUOROBENZOATE5-Borono-2-fluorobenzoic acid ethyl esterBenzoic acid, 5-borono-2-fluoro-, 1-ethyl ester3-(Ethoxycarbonyl)-4-fluorobenzeneboronicacid98%3-(Ethoxycarbonyl)-4-fluorobenzeneboronic acid 98%3-ETHOXYCARBONYL-4-FLUOROPHENYLBORONIC ACID ISO 9001：2015 REACH

3-(ethoxycarbonyl)-4-fluorophenylboronic acid(3-Ethoxycarbonyl-4-fluorophenyl)boronicacidSCHEMBL473842DTXSID60647879YCXMTPOFCTUKTB-UHFFFAOYSA-NSBB094566AKOS015838802CS-W004016

Properties

Computed structural properties

Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 149 · 149-152
Boiling point: 373.1 · 373.1±52.0 °C(Predicted)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 7.87 · 7.87±0.10(Predicted)
color: White to Almost white
CAS DataBase Reference: 874219 · 874219-36-0(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: Xi
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT, KEEP COLD

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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