(3-Carbamoylphenyl)boronic acid

HCID 2737814CAS 351422-73-6

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Grundinformationen

Standard-SMILES: NC(=O)c1cccc(B(O)O)c1
InChIKey: WDGWHKRJEBENCE-UHFFFAOYSA-N
Summenformel: C7H8BNO3
Durchschnittliche Molmasse: 164,96 g/mol
Monoisotopische Masse: 165,0597233

Namen und Bezeichner

Bevorzugter Name: (3-Carbamoylphenyl)boronic acid
IUPAC: (3-carbamoylphenyl)boronic acid
Englischer Name: 3-Aminocarbonylphenylboronic acid
Summenformel: C7H8BNO3
Molmasse: 164.95

Namen und Synonyme

(3-carbamoylphenyl)boronic Acid3-carbamoylphenylboronic acidRefChem:400040626-786-03-Aminocarbonylphenylboronic acid351422-73-63-carbamoylbenzeneboronic acidbenzamide-3-boronic acidMFCD034119483-Aminocarbonyphenylboronic acid3-(aminocarbonyl)phenylboronic acidBoronic acid, [3-(aminocarbonyl)phenyl]-

Weitere Namen anzeigen

3-AminocarbonyL(3-carbamoylphenyl)boronicaci3-(Aminocarbonyl)Phenylboronic3-CARBOXAMIDEPHENYLBORONIC ACID3-AMINOCARBONYLPENYLBORONIC ACIDN-(3-BROMOPHENYL)-2-(2,4,6-TRIC-

SCHEMBL5136(3-carbamoylphenyl)boronicAcid3-carbamoylphenyl boronic acid3-carbamoyl-phenyl boronic acidSCHEMBL300471813-Aminocarbonyiphenylboronic acid(3-carbamoyl phenyl)boronic acidDTXSID90372263

Datenbank-Bezeichner

CAS: 351422-73-6
PubChem CID: 2737814
DTXSID: DTXSID90372263
EC Number: 626-786-0
Nikkaji: J2.584.586B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 83,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 221 · 221-226 °C
Siedepunkt: 408.1 · 408.1±47.0 °C(Predicted)
Dichte: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
pka: 7.84 · 7.84±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to off-white
InChI: 1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey: WDGWHKRJEBENCE-UHFFFAOYSA-N
SMILES: NC(=O)c1cccc(c1)B(O)O
CAS Datenbank: 351422 · 351422-73-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 51 reports by companies.；There are 7 notifications provided by 50 of 51 reports by companies with hazard statement code(s).；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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (92.2%)；Skin Irrit. 2 (17.6%)；Eye Irrit. 2A (17.6%)；STOT SE 3 (15.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29310095
risk_code: 22-36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Corrosive
safety_code: 26-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant involved in the synthesis of a variety of inhibitors including:• ;Orally active phosphodiesterase 10A inhibitors1• ;Pyrimidine derivatives as TpI2 kinase inhibitors2• ;Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:• ;Oxidative cross-coupling with mercaptoacetylenes4• ;Trifluoromethylation via a Collidine trifluoromethylating agent5• ;Suzuki cross-coupling reactions6