4-Propoxyphenylboronic Acid

HCID 4456490

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 186497-67-6
Standard SMILES: CCCOc1ccc(B(O)O)cc1
InChIKey: SOKFEJKZYHYKSY-UHFFFAOYSA-N
Molecular formula: C9H13BO3
Average molar mass: 180.01 g/mol
Monoisotopic mass: 180.09577468

Names & identifiers

Preferred name: 4-Propoxyphenylboronic Acid
IUPAC: (4-propoxyphenyl)boronic acid
English name: 4-Propoxyphenylboronic acid
Molecular formula: C9H13BO3
Molecular weight: 180.01

Names & synonyms

4-Propoxyphenylboronic acid186497-67-6DTXSID80403479RefChem:295955DTXCID00354333805-880-7(4-propoxyphenyl)boronic Acid4-propoxybenzeneboronic acidMFCD034271894-n-Propoxyphenylboronic acid4-propoxyphenyl boronic acidSCHEMBL257577

Show more names

AKOS BRN-01954-PropoxyphenyL(4-propoxyphenyl)boronicaciP-PROPOXYPHENYLBORONIC ACID4-(N-PROPOXY)BENZENEBORONIC ACID4-Propoxybenzeneboronic acid 97%

AKOS004116396CS-W017240AB15054SY017566P1968(4-Propyloxyphenyl)boronic acid4-PROPOXYPHENYLBORONICACIDBoronic acid, (4-propoxyphenyl)-

Database identifiers

CAS: 186497-67-6
PubChem CID: 4456490
DTXSID: DTXSID80403479
EC Number: 805-880-7
Nikkaji: J2.853.472H

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 123 · 123-126 °C(lit.)
Boiling point: 329.6 · 329.6±44.0 °C(Predicted)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 8.72 · 8.72±0.16(Predicted)
color: White to Almost white
CAS DataBase Reference: 186497 · 186497-67-6(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,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37/39-60-37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29319090 · 29319090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29319090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-60-37
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

UsesReactant for: Synthesis of obovatol derivatives as anti-platelet activity Suzuki-Miyaura reaction with chloro arenes using (phenylphosphine)palladium catalyst Preparation of bisaryl substituted thiazoles and oxazoles as selective peroxisome prolifer

Usessuzuki reaction