2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid

HCID 3719002CAS 797755-07-8

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2ccc(CC(=O)O)cc2)OC1(C)C
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
Summenformel: C14H19BO4
Durchschnittliche Molmasse: 262,11 g/mol
Monoisotopische Masse: 262,13763949

Namen und Bezeichner

Bevorzugter Name: 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic Acid
IUPAC: 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
Englischer Name: Phenylacetic acid-4-boronic acid pinacol ester
Summenformel: C14H19BO4
Molmasse: 262.11

Namen und Synonyme

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic AcidRefChem:456328687-003-6797755-07-84-(Carboxymethyl)phenylboronic acid pinacol esterPhenylacetic acid-4-boronic acid pinacol esterMFCD04038755BENZENEACETIC ACID, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

Weitere Namen anzeigen

(Carboxymethyl)phenylboronic acid pinacol ester4-(Carboxymethyl)phenylboronic acid pinacol ester 95%2-[4-(Carboxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]acetic acid

4-(Carboxymethyl)phenylboronic acidpinacol esterSCHEMBL182576orb3175338FNLWHBHWDXCWHV-UHFFFAOYSA-NALBB-034712AKOS004911596AB17191CS-W000969

Datenbank-Bezeichner

CAS: 797755-07-8
PubChem CID: 3719002
DTXSID: DTXSID70395470
EC Number: 687-003-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 19
Formalladung: 0
Komplexität: 329

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-170°C
Siedepunkt: 398.2 · 398.2±25.0 °C(Predicted)
Dichte: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.24 · 4.24±0.10(Predicted)
Aggregatzustand: Crystalline Powder or Powder
Farbe: White to yellow
InChI: 1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-10(6-8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKey: FNLWHBHWDXCWHV-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2ccc(CC(O)=O)cc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.