4-Carboxy-3-fluorophenylboronic acid

HCID 2763201

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Basic information

CAS: 120153-08-4
Standard SMILES: O=C(O)c1ccc(B(O)O)cc1F
InChIKey: CZDWJVSOQOMYGC-UHFFFAOYSA-N
Molecular formula: C7H6BFO4
Average molar mass: 183.93 g/mol
Monoisotopic mass: 184.03431729

Names & identifiers

Preferred name: 4-Carboxy-3-fluorophenylboronic acid
IUPAC: 4-borono-2-fluorobenzoic acid
English name: 4-Carboxy-3-fluorophenylboronic acid
Molecular formula: C7H6BFO4
Molecular weight: 183.93

Names & synonyms

4-Carboxy-3-fluorophenylboronic acidDTXSID90376807RefChem:98269DTXCID50327835120153-08-44-borono-2-fluorobenzoic acidBENZOIC ACID, 4-BORONO-2-FLUORO-4-carboxy-3-fluorobenzeneboronic acid4-(dihydroxyboranyl)-2-fluorobenzoic acidMFCD01114671UNII-MT2PH75ZYWMT2PH75ZYW

Show more names

3-Carboxy-4-fluorophenylboronic acid3-FLUORO-4-CARBOXYPHENYLBORONIC ACIDAKOS BRN-05463-Carboxy-4-fluoroph5-Borono-2-fluorobenzoic acid4-Carboxy-3-FluorophenylboroniBenzoic acid,4-borono-2-fluoro-4-Fluoro-3-carboxyphenylboronic acid

4-(Dihydroxyboryl)-2-fluorobenzoic acidPS-9412Z1171974293(4-carboxy-3-fluorophenyl)boronic acid(4-carboxy4-Carboxy-3-fluorophenylboronicacid4-borono-2-fluorobenzoicacidSCHEMBL362047

Database identifiers

CAS: 120153-08-4
PubChem CID: 2763201
DTXSID: DTXSID90376807
UNII: MT2PH75ZYW
EC Number: 675-639-7
Nikkaji: J3.070.403G

Properties

Computed structural properties

Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 199

Physicochemical properties

Melting point: 236 · 236-240°C
Boiling point: 399.5 · 399.5±52.0 °C(Predicted)
Density: 1.49 · 1.49±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
form: solid
pka: 3.15 · 3.15±0.10(Predicted)
color: white
Water Solubility: Soluble in water.
CAS DataBase Reference: 120153 · 120153-08-4(CAS DataBase Reference)
FDA UNII: 2 PH75ZYW · MT2PH75ZYW
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-36
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT, KEEP COLD
HS Code: 2931900090 · 2931900090

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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.