3-(Dimethylcarbamoyl)benzeneboronic acid

HCID 2773392CAS 373384-14-6

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Grundinformationen

Standard-SMILES: CN(C)C(=O)c1cccc(B(O)O)c1
InChIKey: DCXXIDMHTQDSLY-UHFFFAOYSA-N
Summenformel: C9H12BNO3
Durchschnittliche Molmasse: 193,01 g/mol
Monoisotopische Masse: 193,09102364

Namen und Bezeichner

Bevorzugter Name: 3-(Dimethylcarbamoyl)benzeneboronic acid
IUPAC: [3-(dimethylcarbamoyl)phenyl]boronic acid
Englischer Name: 3-(Dimethylcarbamoyl)phenylboronic acid
Summenformel: C9H12BNO3
Molmasse: 193.01

Namen und Synonyme

3-(Dimethylcarbamoyl)benzeneboronic AcidRefChem:495087692-696-3373384-14-6(3-(Dimethylcarbamoyl)phenyl)boronic acid3-(Dimethylcarbamoyl)phenylboronic acid[3-(dimethylcarbamoyl)phenyl]boronic Acid3-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACIDN,N-Dimethylbenzamide-3-boronic acidMFCD034120663-(N,N-Dimethylaminocarbonyl)benzene boronic acidDTXSID20378430

Weitere Namen anzeigen

N,N-DIMETHYL 3-BORONOBENZAMIDE3-(Dimethylcarbamoyl)phenylboronicAci3-(N,N-DimethylAmidel)phenylboronic acid,3-(Dimethylaminocarbonyl)benzeneboronic acid[3-[(DIMETHYLAMINO)CARBONYL]PHENYL]-BORONIC ACID

3-dimethylcarbamoylphenylboronic acidAB14351PS-9493D4194EN300-73724073-(N,N-DIMETHYLCARBAMOYL)PHENYLBORONIC ACIDBORONIC ACID, [3-[(DIMETHYLAMINO)CARBONYL]PHENYL]-SCHEMBL177412

Datenbank-Bezeichner

CAS: 373384-14-6
PubChem CID: 2773392
DTXSID: DTXSID20378430
EC Number: 692-696-3
Nikkaji: J1.956.687K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 60,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 122 · 122-128°C
Siedepunkt: 423 · 423.0±47.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: slightly sol. in Methanol
Aggregatzustand: powder to crystal
pka: 7.94 · 7.94±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey: DCXXIDMHTQDSLY-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(C(N(C)C)=O)=C1)(O)O
CAS Datenbank: 373384 · 373384-14-6(CAS DataBase Reference)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.