4-n-Octyloxyphenylboronic Acid (contains varying amounts of Anhydride)

HCID 3977284

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Basic information

CAS: 121554-09-4
Standard SMILES: CCCCCCCCOc1ccc(B(O)O)cc1
InChIKey: WABZSVITXOJJKH-UHFFFAOYSA-N
Molecular formula: C14H23BO3
Average molar mass: 250.14 g/mol
Monoisotopic mass: 250.174025

Names & identifiers

Preferred name: 4-n-Octyloxyphenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: (4-octoxyphenyl)boronic acid
English name: 4-(N-OCTYLOXY)BENZENEBORONIC ACID
Molecular formula: C14H23BO3
Molecular weight: 250.14

Names & synonyms

4-n-Octyloxyphenylboronic Acid (contains varying amounts of Anhydride)RefChem:525821835-022-7121554-09-44-Octyloxyphenylboronic acid(4-(Octyloxy)phenyl)boronic acid4-(n-Octyloxy)benzeneboronic acid4-(octyloxy)phenylboronic acid(4-octoxyphenyl)boronic AcidMFCD00982004Boronic acid, B-[4-(octyloxy)phenyl]-[4-(octyloxy)phenyl]boronic acid

Show more names

AKOS BRN-01734-Octoxybenzeneboronic acid4-(N-Octyloxy)BenzeneboronicAci4-(N-OCTYLOXY)PHENYLBORONIC ACID4-[(Oct-1-yl)oxy]benzeneboronic acid

4-n-Octyloxyphenylboronic AcidBoronic acid, [4-(octyloxy)phenyl]-(4-(Octyloxy)phenyl)boronicacid4-octyloxybenzeneboronic acid4-octyloxy-phenylboronic acidSCHEMBL2671160DTXSID30398346WABZSVITXOJJKH-UHFFFAOYSA-N

Database identifiers

CAS: 121554-09-4
PubChem CID: 3977284
DTXSID: DTXSID30398346
EC Number: 835-022-7
Nikkaji: J1.157.256A

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 18
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 88 · 88-90℃
Boiling point: 395.2 · 395.2±44.0 °C(Predicted)
Density: 1.02 · 1.02±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
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
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090