3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)

HCID 2773492

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 117342-20-8
Standard-SMILES: COC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIKey: CDGIRLKQNJXHBJ-UHFFFAOYSA-N
Summenformel: C8H8BNO6
Durchschnittliche Molmasse: 224,97 g/mol
Monoisotopische Masse: 225,0444671

Namen und Bezeichner

Bevorzugter Name: 3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: (3-methoxycarbonyl-5-nitrophenyl)boronic acid
Englischer Name: 3-Methoxycarbonyl-5-nitrophenylboronic acid
Summenformel: C8H8BNO6
Molmasse: 224.96

Namen und Synonyme

3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)RefChem:495384833-747-3117342-20-83-Methoxycarbonyl-5-nitrophenylboronic acid(3-(Methoxycarbonyl)-5-nitrophenyl)boronic acid3-(methoxycarbonyl)-5-nitrophenylboronic acidMFCD02179469[3-(methoxycarbonyl)-5-nitrophenyl]boronic acid(3-methoxycarbonyl-5-nitrophenyl)boronic acidBenzoic acid, 3-borono-5-nitro-, 1-methyl esterBDBM92723

Weitere Namen anzeigen

-5-nitrophenyL3-Methoxycarbonyl-5-Nitropheny1-Methyl 3-borono-5-nitrobenzoate3-(Methoxycarbonyl)-5-nitrobenzeneboronic acid3-METHOXYCARBONYL-5-NITROPHENYLBORONIC ACID 98%3-Methoxycarbonyl-5-nitrophenylboronic acid - [M3991]3-METHOXYCARBONYL-5-NITROPHENYLBORONIC ACID ISO 9001：2015 REACH

CS-W014221AB11194METHYL 3-BORONO-5-NITROBENZOATE3-methoxy-carbonyl-5-nitro-phenylboronic acidF11297Z1407840915AMY292003-carbomethoxy-5-nitrophenylboronic acid

Datenbank-Bezeichner

CAS: 117342-20-8
PubChem CID: 2773492
DTXSID: DTXSID00378493
ChEMBL: CHEMBL88902
EC Number: 833-747-3
Nikkaji: J2.040.763H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 113 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 278

Physikochemische Eigenschaften

Schmelzpunkt: 250 · 250-255°C
Siedepunkt: 445.9 · 445.9±55.0 °C(Predicted)
Dichte: 1.45 · 1.45±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: 6.13 · 6.13±0.10(Predicted)
Farbe: White to Almost white
CAS Datenbank: 117342 · 117342-20-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.