(5-Methylthiophen-2-yl)boronic acid

HCID 2734374CAS 162607-20-7

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Grundinformationen

Standard-SMILES: Cc1ccc(B(O)O)s1
InChIKey: NRIYPIBRPGAWDD-UHFFFAOYSA-N
Summenformel: C5H7BO2S
Durchschnittliche Molmasse: 141,99 g/mol
Monoisotopische Masse: 142,02598086

Namen und Bezeichner

Bevorzugter Name: (5-Methylthiophen-2-yl)boronic acid
IUPAC: (5-methylthiophen-2-yl)boronic acid
Englischer Name: 5-Methylthiophene-2-boronic acid
Summenformel: C5H7BO2S
Molmasse: 141.98

Namen und Synonyme

(5-methylthiophen-2-yl)boronic Acid5-Methyl-2-thiopheneboronic acidRefChem:404143672-308-95-Methylthiophene-2-boronic acid162607-20-7(5-methyl-2-thienyl)boronic acidMFCD013181665-Methyl-2-thienylboronic Acid5-methyl-2-thienylboric acidBoronic acid, (5-methyl-2-thienyl)-5-methyl-thiophene-2-boronic acid

Weitere Namen anzeigen

AKOS BRN-0271CHEMBRDG-BB 3200980TIMTEC-BB SBB004150RARECHEM AH PB 02192-Borono-5-methylthiophene2-Methylthienyl-5-boronic acid

5-Methyl-2-thiopheneboronic acid (contains varying amounts of Anhydride)CS-W001235PB21738PS-9501SY004158M18505-methylthiophen-2-ylboronic acid5-methylthiophen-2yl-boronic acid

Datenbank-Bezeichner

CAS: 162607-20-7
PubChem CID: 2734374
DTXSID: DTXSID90370264
EC Number: 672-308-9
Nikkaji: J1.592.976F

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 68,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 99

Physikochemische Eigenschaften

Schmelzpunkt: 161.5 · 161.5-166.5 °C(lit.)
Siedepunkt: 302.9 · 302.9±44.0 °C(Predicted)
Dichte: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 8.73 · 8.73±0.53(Predicted)
Farbe: White to Yellow to Orange
BRN: 7019569 · 7019569
InChI: InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
InChIKey: NRIYPIBRPGAWDD-UHFFFAOYSA-N
SMILES: B(C1SC(C)=CC=1)(O)O
CAS Datenbank: 162607 · 162607-20-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.