CAS 854778-31-7 (4-Fluoro-3-methoxyphenyl)boronic acid (HCID 44558185)

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Basic information

CAS: 854778-31-7
Standard SMILES: COc1cc(B(O)O)ccc1F
InChIKey: LUJMSRVFSBMEOY-UHFFFAOYSA-N
Molecular formula: C7H8BFO3
Average molar mass: 169.95 g/mol
Monoisotopic mass: 170.05505274

Names & identifiers

Preferred name: (4-Fluoro-3-methoxyphenyl)boronic acid
IUPAC: (4-fluoro-3-methoxyphenyl)boronic acid
English name: 4-Fluoro-3-methoxyphenylboronic acid
Molecular formula: C7H8BFO3
Molecular weight: 169.95

Names & synonyms

854778-31-74-FLUORO-3-METHOXYPHENYLBORONIC ACID(4-fluoro-3-methoxyphenyl)boronic acidDTXSID60659396RefChem:402831DTXCID20610145695-351-54-Fluoro-3-methoxybenzeneboronic acidMFCD08056358Boronic acid, (4-fluoro-3-methoxyphenyl)-FW899DDX6U4-fluoro-5-methoxyphenylboronic acid

Show more names

uoro-3-methoxyphenyLElagolix Impurity 505-Borono-2-fluoroanisole4-Fluoro-3-Methoxyphenylboronic4-Fluoro-3-methoxybenzeneboronicacid98%4-Fluoro-3-methoxybenzeneboronic acid 98%

3-Methoxy-4-fluorophenylboronic acidUNII-FW899DDX6USCHEMBL22471Boronic acid, B-(4-fluoro-3-methoxyphenyl)-4-fluoro-3-methoxyphenyl boronic acidAKOS006221154(4-Fluoro-3-methoxy-phenyl)boronic acidB-(4-Fluoro-3-methoxyphenyl)boronic acid

Database identifiers

CAS: 854778-31-7
PubChem CID: 44558185
DTXSID: DTXSID60659396
UNII: FW899DDX6U
EC Number: 695-351-5

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 145

Physicochemical properties

Melting point: 189 · 189-191
Boiling point: 318.1 · 318.1±52.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 8.19 · 8.19±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
InChIKey: LUJMSRVFSBMEOY-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C(OC)=C1)(O)O
FDA UNII: 899 DDX6U · FW899DDX6U
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.