2-(Dihydroxyboranyl)benzoic acid

HCID 2733985CAS 149105-19-1

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Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1B(O)O
InChIKey: KWNPRVWFJOSGMZ-UHFFFAOYSA-N
Summenformel: C7H7BO4
Durchschnittliche Molmasse: 165,94 g/mol
Monoisotopische Masse: 166,0437391

Namen und Bezeichner

Bevorzugter Name: 2-(Dihydroxyboranyl)benzoic acid
IUPAC: 2-boronobenzoic acid
Englischer Name: 2-Carboxyphenylboronic acid
Summenformel: C7H7BO4
Molmasse: 165.94

Namen und Synonyme

2-(dihydroxyboranyl)benzoic acidRefChem:460724640-144-72-Carboxyphenylboronic acid149105-19-12-boronobenzoic acid2-Carboxybenzeneboronic AcidBenzoic acid, 2-borono-2-carboxybenzene boronic acidMFCD01318118Borobenzoesaure2-(dihydroxyboryl)benzoic acid

Weitere Namen anzeigen

BM4032-CarboxyphenyLRARECHEM AH PB 01462-CarboxyphenylboronFlorfenicol Impurity 352-CarboxyphenylboronicAciO-CARBOXYPHENYLBORONIC ACID

2-carboxy boronic acidcarboxybenzene boronic acidY2AJ4BHV2MSCHEMBL132959SCHEMBL29446522DTXSID50370068ALBB-006115STR07417

Datenbank-Bezeichner

CAS: 149105-19-1
PubChem CID: 2733985
DTXSID: DTXSID50370068
UNII: Y2AJ4BHV2M
EC Number: 640-144-7
Nikkaji: J1.308.247B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 77,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 138 · 138-141°C
Siedepunkt: 412.3 · 412.3±47.0 °C(Predicted)
Dichte: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.27 · 4.27±0.36(Predicted)
Farbe: White to Almost white
BRN: 2835407 · 2835407
InChI: 1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey: KWNPRVWFJOSGMZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccccc1C(O)=O
CAS Datenbank: 149105 · 149105-19-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (15.2%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (15.2%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29319090
risk_code: 36/37/38-20/21/22-36/37
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Carboxyphenylboronic acid is used in the studies on a new class of carbohydrate-binding boronic acids called the boronophthalide; a sugar-binding boronic acids that is soluble and capable of complexing glycosides in neutral water.