3-Isopropylbenzeneboronic acid

HCID 2773478

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Grundinformationen

CAS: 216019-28-2
Standard-SMILES: CC(C)c1cccc(B(O)O)c1
InChIKey: QSWLFBMVIGQONC-UHFFFAOYSA-N
Summenformel: C9H13BO2
Durchschnittliche Molmasse: 164,01 g/mol
Monoisotopische Masse: 164,1008598

Namen und Bezeichner

Bevorzugter Name: 3-Isopropylbenzeneboronic acid
IUPAC: (3-propan-2-ylphenyl)boronic acid
Englischer Name: 3-ISOPROPYLPHENYLBORONIC ACID
Summenformel: C9H13BO2
Molmasse: 164.01

Namen und Synonyme

3-Isopropylbenzeneboronic acidRefChem:502868681-889-83-Isopropylphenylboronic acid216019-28-2(3-propan-2-ylphenyl)boronic Acid(3-isopropylphenyl)boronic acidMFCD010746343-Isoprophenylboronic acid[3-(PROPAN-2-YL)PHENYL]BORONIC ACID3-Isopropylphenylboronic Acid (contains varying amounts of Anhydride)3-ISOPROPYLPHENYLBORONICACID

Weitere Namen anzeigen

3-CUMYLBORONIC ACIDRARECHEM AH PB 01513-ISOPROPYLBORONIC ACID3-Isopropylphenylboronic3-Isopropylphebylboronic acidM-ISOPROPYLPHENYLBORONIC ACID3-Isopropylbenzeneboronicacid,99%

BORONIC ACID, [3-(1-METHYLETHYL)PHENYL]-3isopropylphenylboronic acid3-Isopropylphenbylboronic acidSCHEMBL1293433-isopropyl-phenylboronic acid3-isopropylphenyl boronic acid3-isopropylbenzene boronic acid3-isopropyl phenyl boronic acid

Datenbank-Bezeichner

CAS: 216019-28-2
PubChem CID: 2773478
DTXSID: DTXSID30944201
EC Number: 681-889-8
Nikkaji: J1.592.135H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-72°C
Siedepunkt: 294.2 · 294.2±33.0 °C(Predicted)
Dichte: 1.04 · 1.04±0.1 g/cm3(Predicted)
Flammpunkt: 110 ° · >110°(230°F)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 8.58 · 8.58±0.10(Predicted)
Farbe: White to Almost white
BRN: 3090001 · 3090001
CAS Datenbank: 216019 · 216019-28-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (11.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 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.