[3-(Hydroxymethyl)phenyl]boronic acid

HCID 2734662

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Grundinformationen

CAS: 87199-15-3
Standard-SMILES: OCc1cccc(B(O)O)c1
InChIKey: HGTDLKXUWVKLQX-UHFFFAOYSA-N
Summenformel: C7H9BO3
Durchschnittliche Molmasse: 151,96 g/mol
Monoisotopische Masse: 152,06447455

Namen und Bezeichner

Bevorzugter Name: [3-(Hydroxymethyl)phenyl]boronic acid
IUPAC: [3-(hydroxymethyl)phenyl]boronic acid
Englischer Name: 3-(Hydroxymethyl)phenylboronic acid
Summenformel: C7H9BO3
Molmasse: 151.96

Namen und Synonyme

[3-(hydroxymethyl)phenyl]boronic Acid(3-(Hydroxymethyl)phenyl)boronic acid(3-Hydroxymethyl)phenylboronic acidRefChem:399681672-931-63-(Hydroxymethyl)phenylboronic acid87199-15-33-hydroxymethylphenylboronic acid3-(Hydroxymethyl)benzeneboronic AcidMFCD01317846(3-hydroxymethylphenyl)boronic acid3-(hydroxymethyl)phenyl boronic acid

Weitere Namen anzeigen

PACR-012RARECHEM AH PB 01893-Boronobenzyl alcohol(3-Boronophenyl)methanol3-hydroxymethylboronic acid3-(hydroxyMethyl)phenylboronic3-HydroMethylphenylboronicacidm-(Hydroxymethyl)phenylboronic Acid

SCHEMBL8832CHEMBL3495163-(hydroxymethyl)-phenylboronic acid3-(hydroxymethyl)phenyl-boronic acid3-(hydroxymethyl)benzene boronic acidAKOS0052581443-(Hydroxymethyl)phenylboronicacid(3-(hydroxymethyl)phenyl)-boronic acid

Datenbank-Bezeichner

CAS: 87199-15-3
PubChem CID: 2734662
DTXSID: DTXSID00370432
ChEMBL: CHEMBL349516
EC Number: 672-931-6
Nikkaji: J2.225.064G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 60,7 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 118

Physikochemische Eigenschaften

Schmelzpunkt: 95 · 95-99 °C (lit.)
Siedepunkt: 380.5 · 380.5±44.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 8.31 · 8.31±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: Soluble in water.
BRN: 8832019 · 8832019
InChI: InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
InChIKey: HGTDLKXUWVKLQX-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(CO)=C1)(O)O
CAS Datenbank: 87199 · 87199-15-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (3 of 12) of reports.

Warning

H315 (75%): 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 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.