1-Methyl-1H-indole-5-boronic acid

HCID 2759867

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 192182-55-1
Standard-SMILES: Cn1ccc2cc(B(O)O)ccc21
InChIKey: SYWDZJWBRYIJJB-UHFFFAOYSA-N
Summenformel: C9H10BNO2
Durchschnittliche Molmasse: 174,99 g/mol
Monoisotopische Masse: 175,0804587

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-1H-indole-5-boronic acid
IUPAC: (1-methylindol-5-yl)boronic acid
Englischer Name: 1-METHYL-1H-INDOLE-5-BORONIC ACID 2,2-DIMETHYL PROPANE DIOL-1,3-CYCLIC ESTER
Summenformel: C9H10BNO2
Molmasse: 174.99

Namen und Synonyme

1-Methyl-1H-indole-5-boronic acidRefChem:433869675-110-0192182-55-1N-Methylindole-5-boronic acid1-Methylindole-5-boronic acid(1-methyl-1H-indol-5-yl)boronic acidn-methylindol-5-boronic acid(1-methylindol-5-yl)boronic Acid1-methyl-1H-indol-5-ylboronic acidMFCD03412070Boronic acid, B-(1-methyl-1H-indol-5-yl)-

Weitere Namen anzeigen

AKOS BRN-1018AKOS BRN-01671-Methylindole-5-BoronicN-methyll-5-boronic acid5-Borono-1-methyl-1H-indole1-Methylindole-5-boronicaci

1-methyl-5-indoleboronic acid1-Methyl-5-indolylboronic acid1-Methylindole-5-boronicacidBoronic acid, (1-methyl-1H-indol-5-yl)-1-Methyl- 5-indolylboronic acidSCHEMBL3104391-methyl-1h-indole-5-boronicN-methyl indole-5-boronic acid

Datenbank-Bezeichner

CAS: 192182-55-1
PubChem CID: 2759867
DTXSID: DTXSID40374954
EC Number: 675-110-0
Nikkaji: J852.957D

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 45,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Siedepunkt: 402.6 · 402.6±37.0 °C(Predicted)
Dichte: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 8.99 · 8.99±0.30(Predicted)
Aggregatzustand: powder
Farbe: Off-white
InChI: 1S/C9H10BNO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-6,12-13H,1H3
InChIKey: SYWDZJWBRYIJJB-UHFFFAOYSA-N
SMILES: CN(C=C1)C2=C1C=C(C=C2)B(O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (16.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P305+P354+P338, P317, 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 6 reports by companies from 5 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.