(3-Ethoxycarbonylphenyl)boronic acid

HCID 3249312

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Grundinformationen

CAS: 4334-87-6
Standard-SMILES: CCOC(=O)c1cccc(B(O)O)c1
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
Summenformel: C9H11BO4
Durchschnittliche Molmasse: 193,99 g/mol
Monoisotopische Masse: 194,075039

Namen und Bezeichner

Bevorzugter Name: (3-Ethoxycarbonylphenyl)boronic acid
IUPAC: (3-ethoxycarbonylphenyl)boronic acid
Englischer Name: 3-Ethoxycarbonylphenylboronic acid
Summenformel: C9H11BO4
Molmasse: 193.99

Namen und Synonyme

(3-ethoxycarbonylphenyl)boronic AcidRefChem:400170626-771-93-Ethoxycarbonylphenylboronic acid4334-87-63-(Ethoxycarbonyl)phenylboronic acid(3-(ethoxycarbonyl)phenyl)boronic acidMFCD02179444[3-(ethoxycarbonyl)phenyl]boronic acidm-ethoxycarbonylphenylboronic acid3-Ethoxycarbonylbenzeneboronic acidBENZOIC ACID, 3-BORONO-, 1-ETHYL ESTER

Weitere Namen anzeigen

AKOS BRN-00973-(Ethoxycarbonyl)Phenylboroni3-Carboethoxyphenylboronic acid3-CARBETHOXY-PHENYL-BORONIC ACID3-Ethoxycarbonylphenylboronicaci3-Ethoxycarbonylphenylboronic acid,97%

3-(ethoxycarbonyl)benzeneboronic acid3-carbethoxyphenylboronic acidEthyl 3-boronobenzoate3-EthoxycarbonylphenylboronicacidEthyl 3-(Dihydroxyboranyl)Benzoate3-(ethoxycarbonyl)phenyl boronic acidPhenylboronic Acid, 2m-Carbethoxyphenylboronic acid

Datenbank-Bezeichner

CAS: 4334-87-6
PubChem CID: 3249312
DTXSID: DTXSID20390632
ChEMBL: CHEMBL488800
UNII: 63752S6NBJ
EC Number: 626-771-9
Nikkaji: J1.751.724D

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-139 °C (lit.)
Siedepunkt: 368.4 · 368.4±44.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 7.78 · 7.78±0.10(Predicted)
Aggregatzustand: Powder
Farbe: White
InChI: 1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey: REHVCPNQQBDOJJ-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(c1)B(O)O
CAS Datenbank: 4334 · 4334-87-6(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 (97.9%): 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 47 reports by companies from 6 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.