3-Formylphenylboronic acid

HCID 2734356CAS 87199-16-4

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Grundinformationen

Standard-SMILES: O=Cc1cccc(B(O)O)c1
InChIKey: HJBGZJMKTOMQRR-UHFFFAOYSA-N
Summenformel: C7H7BO3
Durchschnittliche Molmasse: 149,94 g/mol
Monoisotopische Masse: 150,04882448

Namen und Bezeichner

Bevorzugter Name: 3-Formylphenylboronic acid
IUPAC: (3-formylphenyl)boronic acid
Englischer Name: 3-Formylphenylboronic acid
Summenformel: C7H7BO3
Molmasse: 149.94

Namen und Synonyme

3-Formylphenylboronic acid87199-16-4(3-formylphenyl)boronic acidDTXSID10370246RefChem:502084DTXCID00321282628-589-5938-246-43-Formylbenzeneboronic Acid3-BoronobenzaldehydeMFCD001613563-(Dihydroxyboryl)benzaldehyde

Weitere Namen anzeigen

3-FORMYLBORONIC ACIDAURORA 15117AKOS BRN-0110ZERENEX ZX001648IFLAB-BB F1371-0205TIMTEC-BB SBB004078RARECHEM AH PB 01943-Formylphenylboroni

Boronic acid, (3-formylphenyl)-B-(3-Formylphenyl)boronic Acid; (3-Formylbenzene)boronic Acid; m-Formylphenylboronic Acid3-formylbenzenboronic acid(3-formylphenyl)boronicacid3-formylphenyl-boronic acid3-formyl-benzeneboronic acid3-formylbenzene boronic acid3-formylbenzene-boronic acid

Datenbank-Bezeichner

CAS: 87199-16-4
PubChem CID: 2734356
DTXSID: DTXSID10370246
EC Number: 628-589-5、938-246-4
Nikkaji: J812.454J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 138

Physikochemische Eigenschaften

Schmelzpunkt: 109 · 109-113 °C
Siedepunkt: 354.4 · 354.4±44.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: soluble in Methanol
pka: 7.83 · 7.83±0.10(Predicted)
Aggregatzustand: Powder, Crystals, and/or Chunks
Farbe: Off-white to beige or light orange
BRN: 3030769 · 3030769
InChI: InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H
InChIKey: HJBGZJMKTOMQRR-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(C=O)=C1)(O)O
CAS Datenbank: 87199 · 87199-16-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Corr. 1B (82.7%)

Skin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29319090
risk_code: 34-36/37/38
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 22-26-36/37/39-45-37/39-27
hazard_class: IRRITANT, MOISTURE SENSITIVE
packing_group: Ⅲ
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Formylphenylboronic acid can be used as reagent to study the effects of boronic acid on fluoride-selective chemosignaling behavior of merocyanine dye and as exciton-coupled CD probes for epigallocatechin gallate Biological inhibitor of γ-glutamyltranspeptidase.